Harmonic Vibrational Frequencies Research Articles

Improved volume variable cluster model method for crystal-lattice optimization: effect on isotope fractionation factor

The isotopic fractionation factor and element partition coefficient can be calculated only after the geometric optimization of the molecular clusters is completed. Optimization directly affects the accuracy of some parameters, such as the average bond length, molecular volume, harmonic vibrational frequency, and other thermodynamic parameters. Here, we used the improved volume variable cluster model (VVCM) method to optimize the molecular clusters of a typical oxide, quartz. We documented the average bond length and relative volume change. Finally, we extracted the harmonic vibrational frequencies and calculated the equilibrium fractionation factor of the silicon and oxygen isotopes. Given its performance in geometrical optimization and isotope fractionation factor calculation, we further applied the improved VVCM method to calculate isotope equilibrium fractionation factors of Cd and Zn between the hydroxide (Zn–Al layered double hydroxide), carbonate (cadmium-containing calcite) and their aqueous solutions under superficial conditions. We summarized a detailed procedure and used it to re-evaluate published theoretical results for cadmium-containing hydroxyapatite, emphasizing the relative volume change for all clusters and confirming the optimal point charge arrangement (PCA). The results showed that the average bond length and isotope fractionation factor are consistent with those published in previous studies, and the relative volume changes are considerably lower than the results calculated using the periodic boundary method. Specifically, the average Si–O bond length of quartz was 1.63 Å, and the relative volume change of quartz centered on silicon atoms was − 0.39%. The average Zn–O bond length in the Zn–Al-layered double hydroxide was 2.10 Å, with a relative volume change of 1.96%. Cadmium-containing calcite had an average Cd–O bond length of 2.28 Å, with a relative volume change of 0.45%. At 298 K, the equilibrium fractionation factors between quartz, Zn–Al-layered double hydroxide, cadmium-containing calcite, and their corresponding aqueous solutions were Delta ^{30/28} {text{Si}}_{{{text{Qtz-H}}_{4} {text{SiO}}_{4} }} = 2.20{permil} , Delta^{18/16} {text{O}}_{ {text{Qtz}}{-} ( {text{H}}_{2} {text{O}} )_{text{n}}} = 36.05{permil}, Delta^{66/64} {text{Zn}}_{ {text{Zn}} {-} {text{Al LDH-Zn}} ( {text{H}}_{2} {text{O}} )_{text{n}}^{2+}} = 1.12{permil} and Delta^{114/110} {text{Cd}}_{ {text{(Cd--Cal)-Cd}} ( {text{H}}_{2} {text{O}} )_ {text{n}}^{2 +} } = - 0.26{permil} respectively. These results strongly support the reliability of the improved VVCM method for geometric optimization of molecular clusters.

Quantum chemical rovibrational analysis of aminoborane and its isotopologues.

Aminoborane, H2 NBH2 and its isotopologues, H2 N10 BH2 , D2 NBD2 , and D2 N10 BD2 , have been studied by high-level ab initio methods. All calculations rely on multidimensional potential energy surfaces and dipole moment surfaces including high-order mode coupling terms, which have been obtained from electronic structure calculations at the level of explicitly correlated coupled-cluster theory, CCSD(T)-F12, or the distinguishable cluster approximation, DCSD. Subsequent vibrational structure calculations based on second-order vibrational perturbation theory, VPT2, and vibrational configuration interaction theory, VCI, were used to determine rotational constants, centrifugal distortion constants, vibrationally averaged geometrical parameters and (an)harmonic vibrational frequencies. The impact of core-correlation effects is discussed in detail. Rovibrational VCI calculations were used to simulate the gas phase spectra of these species and an in-depth analysis of the ν7 band of aminoborane is provided. Color-coding is used to reveal the identity of the individual progressions of the rovibrational transitions for this particular mode.

Spectroscopic and electric properties of the TaO[formula omitted] molecule ion for the search of new physics: A platform for identification and state control

The TaO+ cation is an attractive molecular species to search for parity- and time-reversal-violating interactions, in particular of hadronic origin. For the spectroscopic detection and preparation of TaO+ cation in a desired state detailed knowledge of spectroscopic and electric properties in excited states is essential information. In this work we present spectroscopy constants for TaO+ in the electronic ground and 29 excited states calculated with relativistic configuration interaction theory. The equilibrium bond lengths (Re), harmonic vibrational frequencies (ωe), transition dipole moments (TDM), vertical excitation energies and static molecular dipole moments (PDM) are summarized. We include a detailed characterization of all electronic states in terms of their spinor occupations. This work supports the realization of experiments using TaO+ ions to search for new physics beyond the standard model of elementary particles.

Experimental/Computational Study on the Impact of Fluorine on the Structure and Noncovalent Interactions in the Monohydrated Cluster of ortho-Fluorinated 2-Phenylethylamine.

Fluorine-containing medicinal compounds frequently allow modulation of physical-chemical properties. Here, we address the effect of fluorine, near the ethylamino side chain, on conformational flexibility and noncovalent interactions (NCIs) of the selected jet-cooled monohydrated cluster of 2-(2-fluoro-phenyl)-ethylamine (2-FPEA) by mass-selected resonance-enhanced two-photon ionization and ionization-loss stimulated Raman spectroscopies. Our results show that Raman spectral signatures of the 2-FPEA-H2O cluster match the scaled harmonic vibrational Raman frequencies, resulting from density functional theory calculations of the most stable 2-FPEA gauche conformer hydrogen-bonded (HB) to water, confirming the three-dimensional cluster structure. This predicted electronic structure, together with NCI analysis, allows visualization and assessment of the attractive and repulsive interactions. The comparison of the NCIs and revealed red (O-H and N-H stretches) and blue shifts (C-H stretches and CH2 out-of-plane bends) of the cluster to other class members confirm O-H···N, N-H···π, C-H···O, and C-H···F HB formation and their contribution to structure stabilization, uncovering the potential of the approach.

Exploration of the СH3CN…HF complex in the gas phase with high-resolution FTIR spectroscopy and computational methods

This paper presents a comprehensive study of the IR absorption spectrum of the СH3CN … HF complex in the gas phase, including computation methods. The high resolution IR absorption spectra of the gaseous mixtures of the title complex were recorded in the region of 4000–2000 cm−1 at a resolution from 0.1 to 0.005 cm−1 with a Bruker IFS-120 HR vacuum Fourier-transform infrared spectrometer. The formation mechanism of the ν(HF) stretching band contour was explained. By utilizing DFT quantum chemical calculations we determined the equilibrium configuration and the geometric parameters, the harmonic vibrational frequencies, the dipole moments, and the binding energies of the СH3CN … HF complex in the mp2//311++G(3df,3pd) approximation. The three 3 D potential energy surfaces of the complex were evaluated, and the constructed graphs allowed us to reveal a link between the structural changes and the potential energies of the СH3CN … HF complex.

Geometry optimizations with spinor-based relativistic coupled-cluster theory.

Development of analytic gradients for relativistic coupled-cluster singles and doubles augmented with a non-iterative triples [CCSD(T)] method using an all-electron exact two-component Hamiltonian with atomic mean-field spin-orbit integrals (X2CAMF) is reported. This enables efficient CC geometry optimizations with spin-orbit coupling included in orbitals. The applicability of the implementation is demonstrated using benchmark X2CAMF-CCSD(T) calculations of equilibrium structures and harmonic vibrational frequencies for methyl halides, CH3X (X = Br, I, and At), as well as calculations of rotational constants and infrared spectrum for RaSH+, a radioactive molecular ion of interest to spectroscopic study.

The conformational landscape of myrtenol: The structure of the hydroxymethyl group and its robustness upon hydration.

The conformational landscape of myrtenol (2-pinen-10-ol) and its robustness upon hydration were investigated theoretically and experimentally by employing a synergic combination of quantum chemical calculations and Fourier transform microwave spectroscopy coupled to a supersonic jet expansion. Relaxed potential energy surfaces have been carried out, and the lowest energy conformers of the monomer were found to be associated with different geometries of the hydroxymethyl group from those previously reported [Sedo et al., J. Mol. Spectrosc. 356, 32 (2019)]. Geometry optimizations and harmonic vibrational frequency calculations allowed characterization of the equilibrium structure of the possible conformers of myrtenol. Among the nine predicted structures, four have been observed, analyzed, and identified. The controversy on the geometry was solved with the deuteration of the hydroxyl group, which led to the determination of substitution (rs) geometry, in agreement with the present theoretical results. Interestingly, the four observed conformers exhibit the same orientation of OH as in the allyl alcohol molecule. Furthermore, hydrogen bonding linking myrtenol to water was studied. One monohydrate has been observed and identified. Non-covalent interactions and natural bond orbital analysis were performed to depict the interactions responsible for the stabilization of the observed structure. We conclude that the structure of the hydroxymethyl group is robust and does not change upon hydration.

Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights.

Range-separated hybrid approximations to the exchange-correlation density functional mix exact and semi-local exchange in a position-dependent manner. In their conventional form, the range separation is controlled by a constant parameter. Turning this constant into a density functional leads to a locally space-dependent range-separation function and thus a more powerful and flexible range-separation approach. In this work, we explore the self-consistent implementation of a local range-separated hybrid, taking into account a one-electron self-interaction correction and the behavior under uniform density scaling. We discuss different forms of the local range-separation function that depend on the electron density, its gradient, and the kinetic energy density. For test sets of atomization energies, reaction barrier heights, and total energies of atoms, we demonstrate that our best model is a clear improvement over common global range-separated hybrid functionals and can compete with density functionals that contain multiple empirical parameters. Promising results for equilibrium bond lengths, harmonic vibrational frequencies, and vertical ionization potentials further underline the potential and flexibility of our approach.

Ab initio study on the spectroscopic and radiative properties of the low-lying states of the radium monoiodide RaI molecule

The main focus of this study is the radium monoiodide RaI molecule, which is a promising candidate for direct laser cooling. To support this statement we calculated the potential energy curves of the ground and five low-lying excited states using the Fock-space relativistic coupled cluster theory. Calculations of spectroscopic properties including electronic term energies, equilibrium internuclear distances, transition and permanent dipole moments, vibrational energies and harmonic vibrational frequencies, Frank–Condon factors and radiative lifetimes were also performed. Based on the results we conclude that RaI molecule can be used for direct laser cooling and propose the probable laser cooling scheme. This work continues the series of research of radium monohalides and includes the comparison of results with previously studied RaCl, RaF and RaBr molecules. It can provide an understanding of trends in spectroscopic and radiative properties of this alkaline earth metal monohalides series.

Vibrational spectroscopic characterization and structural investigations of Cepharanthine, a natural alkaloid

Cepharanthine, a natural alkaloid obtained from the Stephania cepharantha Hayata plant, that has antitumor, anti-inflammatory, antioxidative, antiparasitic, and antiviral properties, has been widely used for many years to treat a wide variety of diseases in Japan. However, to elucidate its mechanism of action needs further study. This study aimed to enlighten the molecular structure, and the anticancer and antiviral action mechanisms of Cepharanthine. To evaluate the molecular structure of Cepharanthine, conformational analysis was performed using the DFT/B3LYP with 6-31G(d,p) basis set. The obtained most stable molecular geometry was then optimized at the DFT/B3LYP/6-311++G(d,p) level of theory. The observed IR and Raman bands were compared with harmonic vibrational frequencies of the optimized structure of cepharanthine, calculated using the same level of theory, and assigned on the base of potential energy distribution (PED). The experimental UV-Vis absorption spectrum was recorded and compared with the simulated Time Dependent (TD-DFT/B3LYP/6-311++G(d,p)) method. Moreover, 1H and 13C NMR spectra has been calculated and compared by the experimental spectra. To reveal pharmacological importance of Cepharanthine, a molecular docking study was performed with NF-κB (nuclear factor kappa-light-chain-enhancer of activated B cells) receptor which controls transcription of DNA, cytokine production and cell survival. Molecular docking simulations revealed that Cepharanthine showed strong binding affinity to NF-κB receptor (ΔG = - 8.9 kcal/mol). In addition, to enlight the antiviral properties of cepharantine and to explore the possibility of its use in the treatment of COVID-19, the interactions of cepharanthine with ACE2, apo and holo forms of COVID-19 main protease enzyme (Mpro) and spike glycoprotein of SARSCoV-2 receptors were investigated.

Spectroscopic analysis, DFT studies and molecular docking of 2,3‐dichloro‐benzylidine‐(2‐trifluoromethyl‐phenol)‐amine

Abstract2,3‐dichloro‐benzylidine‐(2‐trifluoromethyl‐phenol)‐amine (2DBTP) has been synthesized and characterized by various spectroscopic techniques including FT‐IR, FT‐Raman, UV‐Vis and 1H, 13C NMR spectroscopy. The equilibrium geometry and harmonic vibrational frequencies were investigated by density functional theory (DFT) at B3LYP/6‐311++G(d,p) basis set. The vibrational wavenumber assignments were made on the basis of total energy distribution (TED) calculations using Veda 4 program. The harmonic wavenumbers calculated at DFT were in line with the experimental values. The non‐linear optical properties (NLO) were calculated. Stability of the molecule arises from hyperconjugative interactions and charge delocalization was analyzed by natural bond orbital (NBO) analysis. Molecular electrostatic potential (MEP), mulliken atomic charges were also calculated. The energy gap of the molecule was found by HOMO and LUMO calculation. TD‐DFT calculations have been carried out on the optimized geometry to further understand the electronic transitions in the UV‐Vis spectrum of the compound. In addition, the 1H and 13C NMR chemical shift values of 2DBTP in the ground state were also calculated using Gauge invariant atomic orbital (GIAO) method. The molecular docking solved the binding mode of 2XCT complex with the ligand. The investigated molecule revealed the inhibition activity of the ligand against anti‐bacterial protein topoisomerase DNA gyrase enzyme (PDB ID: 2XCT).

Theoretical structural and thermochemical characterization of partially fluorinated alcohols

Molecular conformations, harmonic vibrational frequencies and standard enthalpies of formation for CH3-nFnCF2CH2OH, CH3-nFnCH2OH and CH3-nFnOH (n = 1,2,3) partially fluorinated alcohols were computed at different levels of theory using isodesmic and isogiric work reactions. The lack of data and large uncertainties in the reported thermodynamic properties motivated the present study. As average at the G4 and CBSQB3 levels of theory, standard enthalpies of formation at 298 K of −313.9±1.8, −258.2±1.8 and −208.4±1.8 kcal mol−1 were computed for CF3CF2CH2OH, CHF2CF2CH2OH and CH2FCF2CH2OH, respectively; values of −213.0±1.7, −154.5±1.7 and −100.4±1.7 kcal mol−1 were obtained for CF3CH2OH, CHF2CH2OH and CH2FCH2OH; while −216.9±1.2, −159.8±1.2 and −100.9±1.7 kcal mol−1 were derived for CF3OH, CHF2OH and CH2FOH. The corresponding enthalpies of formation presented here for CF3CF2CH2OH and CH2FCF2CH2OH were predicted for the first time. Hydrogen abstraction reactions enthalpies by OH radicals were also estimated and comparisons with previously reported results were performed.

Ab initio investigation of the ground and excited states of TcO+ and RhO+

High-level quantum calculations are utilized to analyze nineteen and thirteen lowest energy electronic states of TcO+ and RhO+. Their potential energy curves, equilibrium bond lengths, electronic excitation energies, harmonic vibrational frequencies, and anharmonicities are reported using quadruple-ζ and quintuple-ζ quality correlation consistent basis sets. The core electron correlation effects and equilibrium chemical bonding patterns of several low-energy electronic states are also considered. The ground state of TcO+ (11Ʃ+) (1σ21π41δ4) is triple bonded in nature, results adiabatically from the high energy Tc+(3P) + O(3P) fragments, and relates to the first excited state of TcO (2Σ+) (1σ22σ11π41δ4). The chemical bonding of TcO+(11Ʃ+) is identical to its isoelectronic RuO2+ (X1Ʃ+) ground state. The ground state of RhO+ (3Σ−) features a 1σ21π41δ42π2 electronic configuration. Moving from TcO+ to RhO+ the binding energy decreases by ∼15−20 kcal/mol, the metal-oxygen bond shortens by 0.07 Å, and the harmonic stretching frequency decreases by ∼170 cm−1. Bonding patterns and spectroscopic constants are compared for the neighboring species of RhO+ and TcO+.

Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement.

Infrared (IR) spectroscopy is commonly used in chemical laboratories to study the geometrical structure of molecules and molecular complexes. The analysis of experimental IR spectra can nowadays be reliably supported by the results of quantum-chemical computations as vibrational frequencies and corresponding vibrational transition intensities are routinely calculated using harmonic approximation by virtually all quantum chemistry packages. In the present study we combine the methodology of computing vibrational spectra using high-level electron correlation treatments with an analytical potential-based approach to take into account spatial confinement effects. Using this approach, we perform a pioneering analysis of the impact of the spatial confinement caused by a cylindrical harmonic oscillator potential on the harmonic vibrational transition intensities and frequencies of two hydrogen-bonded complexes: HCN…HCN and HCN…HNC. The emphasis is put on the largest-intensity bands, which correspond to the stretching vibrations. The obtained results demonstrate that embedding the molecular complexes in an external confining potential causes significant changes of transition intensities and vibrational frequencies.

Density functional theoretical study, spectroscopic characterization and molecular docking of the diuretic drug, spironolactone, adsorbed on AuNPs surface and in-vitro studies based on anticancer activity studies against A549 lung cancer cell line

In this study, the geometry, intramolecular charge transfer interactions, and harmonic vibrational frequencies of the diuretic drug, Spironolactone (SPL) and SPL adsorbed on gold nanoparticle (SPLA molecule) were investigated with the help of density functional theory method. Both molecules were found to be stabilized by intramolecular hydrogen bonds C7-H37. O27 and C16-H47. O2, as well as intramolecular charge transfer interactions. These interactions were quantitatively confirmed using natural localized molecular orbitals (NLMOs) analysis. The frontier molecular orbital analysis provided a comparative picture of the reactivity, showing a low value of the energy gap, revealing electron transport in the molecule. The most reactive sites of the molecules were predicted by the molecular electrostatic potential map analysis together with the study of local and global reactivity descriptors. FT-IR and Raman spectral analysis confirmed the existence of significant hydrogen bonding, and charge delocalization in the molecules. Molecular docking performed for the biological activity screening of both molecules along with the SERS and MTT assay (in vitro) analysis confirmed their cancer activity. All the comparative results lead to the conclusion that SPLA possess enhanced therapeutic activity than SPL and hence can be used for effective label-free monitoring of cells in-vitro.

Theoretical prediction of FNgM3–kHk (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules

Recent finding on the unprecedented enhancement of noble gas-noble metal bonding strength on hydrogen doping in van der Waals type cationic complexes motivates us to explore the possibility of occurrence of noble gas (Ng) inserted neutral compounds involving prototype noble metal trimeric ions. MP2 and DFT based methods have been employed to investigate the structures, stabilities, energetics, harmonic vibrational frequencies, and charge distribution of the predicted neutral FNgM3, FNgM2H, and FNgMH2 (Ng = Ar, Kr, Xe, Rn; M = Cu, Ag, Au). All the predicted molecules are thermodynamically stable with respect to all plausible 2-body and 3-body dissociation channels, except the global minima products. However, sufficient large barrier heights provide enough kinetic stability to the predicted metastable molecules, which in turn can prevent them to dissociate into their respective global minima products. All the results clearly indicate that Ng–M bond has partial covalent character while an ionic interaction is found between F and Ng atoms in FNgM3−kHk (k = 0−2). Furthermore, the charge distribution and AIM analyses suggest that the predicted metastable FNgM3−kHk molecules should essentially exist in the form of [F]δ−[NgM3−kHk]δ+. All the results emphasise that it might be possible to prepare and characterise these predicted molecules by suitable experimental technique(s). Exploration of noble gas-noble metal bonding strength on neutralisation of prototype NgM3−kHk + (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag, and Au; k = 0−2) ions by fluoride anions through ab initio quantum chemical calculations.

Investigation of Formic Acid involved Molecular Clusters with Atmospheric Acidic, Basic and Neutral Species

New particle formation (NPF) is regarded as a main source of tropospheric aerosols. Formic acid (FA) is investigated as a source of NPF by studying its dimer, trimer and tetramer clusters with atmospheric nucleating species like H2O, H2S, MeNH2 and H2O2 employing quantum chemical methods. The structural characteristics, nature of interactions, interaction energies, harmonic vibrational frequencies, thermochemistry at ambient and tropospheric conditions are investigated employing DFT and MP2 methods. Acidic (H2S), basic (MeNH2) and neutral (H2O) nucleating precursors are chosen to study the effect of nature of these species on NPF. Results show that clusters of formic acid with MeNH2 have more stabilising effect than clusters with H2O, H2S and H2O2. The FA-MeNH2 clusters are formed spontaneously at ambient conditions while for others (H2O, H2O2) although the clusters are stable at ambient conditions, yet have positive binding free energy that becomes negative at tropospheric conditions. The cluster formation leads to significant red shifts and increased IR intensities for conventional hydrogen bond donor bond stretching vibrations relative to its monomeric units. For all the nucleating species, stability increases with the growth of clusters.

DFT Studies on Molecular Structure, Thermodynamics Parameters, HOMO-LUMO and Spectral Analysis of Pharmaceuticals Compound Quinoline (Benzo[b]Pyridine)

Advances in computational chemistry have greatly increased its effectiveness and attractiveness as an emerging adjunct to experimental chemistry but also as an independent research field. This work studied some basic bonding Parameters, geometry, Uv-Visible spectra, HOMO-LUMO and harmonic vibrational frequencies of Quinoline were investigated by using density functional theory (DFT/6-31+ (d, p)) methods. The calculated wave numbers (B3LYP) agree properly with the determined wave numbers. The results obtained are then as compared with experimental statistics in which available. The structural parameters; thermochemistry, rotational constants, IR spectra and frequencies, bond distances, angles and dipole moment were obtained from the optimized stable geometries of the compound. The computed optimized geometric bond lengths and bond angles show good agreement with experimental data of the title compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule.

Density functional theory on ionic liquid as carbonate scale dissolver in petroleum pipelines

The carbonate scale is the common oilfield scale found in the petroleum pipeline, which will cause flow assurance problems. In the purpose to conquer this problem, the alternative approach is to use ionic liquids (ILs) particularly in dissolving carbonate scale. The main objective of this study is to determine the effective ILs to dissolve carbonate scale in petroleum pipelines, and to evaluate the effect of intermolecular interaction in ILs toward their properties such as dissolution capabilities. The density functional theory (DFT) calculation is used to investigate the intermolecular interaction of a series of different ion pair, namely cations and anions-based of ILs with carbonate ion. All the calculations are completed by Gaussian software at the hybrid Becke 3-Lee-Yang-Parr (B3LYP) level using the 6-311++G(d, p) basis set. The optimized structure of carbonate ion and ion pairs of ILs have been obtained from the calculation which was further complemented by harmonic vibrational frequency, binding energies, bond type, bond order, and natural bond orbital (NBO). The binding energy for the cation and anion-based ILs are obtained where the ammonium ion is −302.2627 kJ/mol and tetrafluoroborate ion is −562.9194 kJ/mol which depict to have the highest value compare to others. Both of them are made up of the single bond and are characterized as the polar covalent bond. The NBO analysis pointed out the higher second-order perturbation energy, E (2) for ammonium ion is at a lone pair, LP (1) N 9 to antibonding sigma, BD*(1) O 3H 6 while BF4 ion is at lone pair LP (3) F 2 to antibonding lone pair, LP*(1) Ca 6. The selective ILs, ammonium tetrafluoroborate shown the higher negative binding energy which is −371.93 kJ/mol having the same nature of bond type and bond order from the findings in cation and anion-based ILs.

Molecular Docking and Quantum Chemical Computations of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic Acid Based on Density Functional Theory

Quantum computational calculations of energies and geometries of 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid have been performed by DFT level of theory using B3LYP/6-31G(d,p) basis set. The solid phase FT-Raman and FT-IR spectra of the Furosemide compound were recorded in the region 4000 cm−1 to 400 cm−1 and 4000 cm−1 to 400 cm−1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6–31 G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes. Stability associated with molecule as a result of hyperconjugative interactions, charge delocalization has been analyzed utilizing Natural Bond Orbital (NBO) analysis through the use of B3LYP/6-31G(d,p) technique. The outcomes reveal that electron density (ED) within the σ* and π* orbitals which are antibonding second-order delocalization energies E (2) confirm the occurrence of intramolecular charge transfer (ICT) inside the molecule. Hirshfield surface analysis and Fukui functions calculation were also performed. From the calculations the first order hyperpolarisability was found to be 3.136 × 10−30esu. The molecule orbital contributions have been analyzed utilizing the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. A molecular docking study has supported the anticonvulsant activity of the Furosemide molecule.