In this work, the use of computational methods was essential to distinguish the three possible isomeric structures of the [RuCl 3 (H 2 O) 2 (Gly)] molecule. The characterization of these molecules was performed using IR, NMR and UV-VIS simulations. Some calculations related to the optimization of structures and properties such as chemical hardness and dipole moment were also conducted. The fac-cis isomer presented promising data when compared to the experimental data, indicating that this is the likely experimentally synthesized isomer. This study demonstrates the technical utility of the computational calculations by virtue of situations that prevent the realization of X-ray diffraction.