A novel Dichlorobis(N-{4-[(2-pyrimidinyl-kN-amino)sulfonyl}acetamide)copper(II), containing a metabolite Nacetylsulfadiazinehas been synthesized and characterized. However, PM3 semi empirical quantum mechanical calculations were carried out on the most stable structure of the complex to obtain the geometries, thermodynamic parameters, vibrational frequencies, geometric parameters and band gaps of the novel complex. Comparisons were made on the calculated bond distances, bond angles and dihedralwith experimental data, the result obtained compares perfectly well with the experimental data.
