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.