ISSN

0974-4150 (Online)
0974-4169 (Print)


Author(s): Shahriar Ghammamy, Nastaran Sohrabi

Email(s): shghamami2012@yahoo.com

DOI: Not Available

Address: Shahriar Ghammamy, Nastaran Sohrabi*
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran.
*Corresponding Author

Published In:   Volume - 6,      Issue - 2,     Year - 2013


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.


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.


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DOI: 10.5958/0974-4150 

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