The theoretical investigation in gas phase is carried out using Gaussian 16 within the mathematical framework of density functional theory (DFT). The chemical structures displayed in Figs. ) and (b) are optimized at the B3LYP/6-311++G(2df, 2p) level of theory, although the M06 50 functional is also considered for benchmark purposes. In addition, the SDD pseudopotential is added to describe the In atoms. The minimum in the potential energy surface (PES) is then confirmed through the evaluation of the vibrational modes. a slightly elongated C-N bond with d= 1.39 Å, while θN3-C1-N is 9° larger than θN1-C1-N2.