Quantum chemical study of some of the bifunctional hemithioindigo chromophores has been performed with the aim to determine their cis (Z) and trans (E) properties and to specify the changes of their quantum parameters as a result of the Z/E isomerization. Electronic, photochromic, spectroscopic and other molecular properties of these compounds, have been considered by DFT and TDDFT methods. The results of this study show that Cpd. 3c is relatively the most efficient chromophore among the other studied chromophores in this work. (C) 2017 Elsevier B.V. All rights reserved.