Quantum Chemical Computation on Molecular Structure, Vibrational Spectra, Hirschfield Surface, HOMO–LUMO and MEP Analysis of Biologically Active Benzyl Hydrazinecarbodithioate

In this study benzyl hydrazinecarbodithioate (BHDTC) has been subjected to computational calculations. Density functional theory (DFT) , Hartree fock (HF) methods with split-valence triple-zeta 6-311G(3df,3pd) Pople style basis sets and semi-empirical methods, Modified neglect of diatomic overlap (MNDO), Parametric method 3 (PM3), Austin model 1 (AM1), Recife model 1 (RM1), Parametric method 6 (PM6) and Parametric method 7 (PM7) were utilized to investigate various properties of BHDTC like, structural parameters, electronegativity (χ), hardness (η), softness (S), HOMO, (LUMO), Ionization potential (I), Hirshfeld surface and molecular electrostatic potential (MEP) analysis. DFT/Becke, 3-parameter, Lee–Yang–Parr (B3LYP) approach was also utilized to get theoretical infrared frequencies. The experimental and theoretical structural parameters and IR frequencies were compared methodically, demonstrating a significant degree of consistency between the experimental and theoretical results.