In this work, the vibrational characteristics of 2-Amino-6-Nitrobenzothiazole have been investigated. The structure of the molecule have been optimized by density functional theory B3LYP method with 6-311++G(d,p) basis set. The Raman and infrared spectra have been simulated from theoretically calculated intensities; also theoretical and experimental vibrational data confirms the presence of functional groups in the 2-Amino-6-Nitrobenzothiazole compound. UV-Visible spectrum of the title compound was recorded in the Ultra Visible region and the electronic absorption properties HOMO and LUMO energies were calculated by TD-DFT approach. Nonlinear optical properties were interpreted. The absorption bands are assigned to n→π* transitions. The results showed that 2-Amino-6-Nitrobenzothiazole may be a good candidate for Dye Sensitized Solar Cells (DSSC) applications.
