Structural and Theoretical Study Based on DFT Calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one compound was obtained using HF method and B3LYP, B3PW91 functionals in DFT at the 6-31G(d,p) basis sets. experimental spectral investigations molecule performed FT-IR values 1H/13C-NMR chemical shifts. Computational IR data determined Veda4f program. Thereotical 1H- 13C-NMR(DMSO) isotropic shift were calculated according to GIAO method. compared with computed data. Experimental from literature. Also, theoretical results different methods each other. Furthermore, hardness (η), electronegativity (χ), ionization potential (I), softness (σ), electron affinity (A) parameters HOMO-LUMO energies calculations. Thermodynamics properties, mulliken atomic charges, dipole moments, total energy molecular surfaces such as spin potantial (ESP), electrostatic (MEP), density, designated. Additionaly, non linear optical (NLO) properties investigated