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.
Cite this article:
Shahriar Ghammamy, Nastaran Sohrabi. Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the C13H10N4O2S Compounds. Asian J. Research Chem. 6(2): February 2013; Page 114-116.