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We make use of a model chemistry within Density FunctionalTheory (DFT) recently presented, which is called CHIH-DFT, to calculatethe molecular structure of 3,4-diphenyl-1,2,5-thiadiazole 1-oxide (TSO), aswell to predict its infrared (IR), ultraviolet (UV-Vis) and fluorescence (Fluo)spectra, the dipole moment and polarizability, the free energy of solvation indifferent solvents as an indication of solubility, and the chemical reactivityparameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for this molecule as a means ofvalidation of our proposed model chemistry

Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics