Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the C13H10N4O2S Compounds

Two new compounds formed from with C13H10N4O2S In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy paths are calculated by using the DFT (B3LYP) methods with 6–311 basis sets. The geometries and normal modes of vibrations obtained from B3LYP/6–311 calculations are in good agreement with the experimentally observed data. B3LYP/6–311 calculation results indicated that some selected bond length and bond angles values for the C13H10N4O2S. The group point of compound is Cs respectively.