Abstract In this study, 1-(morpholine-4-yl-methyl)-3-(p-methoxybenzyl)-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimized by using the B3LYP/HF 6-31G(d) and B3LYP/HF 6-311G(d) different two method. This optimized structure used to calculation of the various theoretical properties of the compounds. IR absorption frequencies of analyzed molecule were calculated by two methods. Then, they were compared with each other and experimental data, which are shown to be accurate. Infrared spectra were composed by using the data obtained from both methods. The veda4f program, was used in defining IR data, which were calculated theoretically. 1H NMR and 13C NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the graphic according to equation δ exp=a+b. δ calc. The standard error values were found via Sigma Plot program with regression coefficient of a and b constants. Additionally, bond angles, bond lengths, mulliken charges, the HOMO-LUMO energy, ELUMO-EHOMO energy gap (ΔEg), dipole moment, electronegativity (χ), electron affinity (A), global hardness (η), softness (S), ionization potential (I), chemical potential (Pi), electrophilic index(ω), Nucleophilic index (IP), total energy of the molecule and thermodynamic parameters of this compound was investigation by using the B3LYP/HF 6-31G(d) and B3LYP/HF 6-311G(d) basis sets.
Keyword: 1,2,4-Triazol-5-one, Veda4f, GIAO, HOMO-LUMO.