Abstract

Somi Sebastian¹, Hema Tresa Varghese², Y. Shena Mary² and C.Yohan³

The vibrational frequencies and corresponding vibrational assignments of barbituric acid are examined theoretically using the Gaussian03 set of quantum chemistry codes. Comparison of the observed IR and Raman spectra with the calculated values by density functional theory is found in agreement with the experimental data. Theoretical infrared intensities, Raman activities and first hyperpolarizability values are reported. The calculated geometrical parameters are in agreement with reported values.  

IR; Raman; DFT; pyrimidine; hyperpolarizability

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