A master's dissertation was discussed in the College of Science, University of Anbar on theoretical calculations of thermal, spectral and electronic properties of bioactive compounds by the postgraduate student, Mrs. Anhar Abdul Salam. The dissertation reviewed the effective and bioactive compound (Orinadazole) and identifying the structural, spectral, thermal and electronic properties of it that is based on the Gaussian 09 program which is associated with the theory of the functional density function. The dissertation demonstrated that the energy gap between the highest molecular orbit occupied with electrons and the lowest orbit without electrons was found by calculating the Millikan charge, IR and UV-Vis spectra and Raman spectra.
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