AB Initio and vibrational studies of the synthesized Heterocyclic Compound 2-6-oxo-2-thioxotetrahydropyrimidin-41H-ylidene hydrazine carbothioamide

The structure of the newly synthesized hydrazone derivative 2 - 6 – oxo - 2-thioxotetrahydropyrimidin – 4 1H - ylidene hydrazine carbothioamide OTTHPYHCT compound is determined by using spectral information and elemental study. Density functional theory DFT studies were performed using the B3LYP/6-31G d, p basis set to expand imminent into their structural properties. Frontier molecular orbital FMOs analysis of title compound was computed at the same level of theory to get knowledge about their kinetic stability. Global Reactivity descriptors are determined to explain the biological activity of the molecule. First hyperpolarizability analysis nonlinear optical response were simulated at the B3LYP/6-31G d, p level of theory as well. Thermodynamic parameters explain vibrational intensity of the molecule.