Аннотация:The work addresses to the study of the structure and thermochemical properties of a new high-enthalpy compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine (NBTAT), first obtained in the IPCP RAS in 2020. The enthalpy of formation of NBTAT, IR absorption spectra and molecule structure were calculated by various ab initio quantum-chemical methods using Gaussian 09