In this study, the novel 5-Mercapto-2-(5-methyl-furan-2-yl-methylidenamino)-1,3,4thiadiazole molecule was synthesized from the reaction of 2-amino-5-mercapto-1,3,4-thiadiazole with 5-methyl-furan-2-carbaldehyde. The 5-Mercapto-2-(5-methyl-furan-2-yl-methylidenamino)-1,3,4thiadiazole was optimized by using DFT(B3LYP)-HF methods. The mulliken charges, HOMO-LUMO energy, E LUMO-E HOMO energy gap (ΔEg), dipole moments, electron affinity (A), ionization potential (I), chemical softness (σ), chemical hardness (η), electronegativity (χ), bond angles, total energy and bond lengths of the molecule were calculated by using 6-31G(d,p) basis set with DFT (B3LYP) and HF methods. Otherwise, the 1 H-NMR and 13 C-NMR isotropic shift values were calculated by using GIAO methods with GaussianG09W package program. The experimental/theoretical values were compared and the regression analysis were found. Defining IR values were used the veda4f program. The theoretical infrared spectrums are visualised.
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