Journal :   Asian Journal of Research in Chemistry

Volume No. :   6

Issue No. :  2

Year :  2013

Pages :   114-116

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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



Address:   Shahriar Ghammamy, Nastaran Sohrabi*
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran.
*Corresponding Author
DOI No:

ABSTRACT:
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.
KEYWORDS:
organic compounds, Electronic structure, Calculations, Vibrational analysis, B3LYP level.
Cite:
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.
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