NTO is a nitrotriazole type explosive having good thermal stability and low chemical sensitivity. It is relatively insensitive to impact and shock. In the present study, nitramine derivatives of NTO are considered within the constraints of density functional theory at the level of B3LYP/6-31+G(d). The stabilities, some geometrical, physicochemical, and some molecular orbital characteristics etc., of the structures are considered. The calculated IR and UV-VIS spectra are presented and discussed.