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The article presents high-performance calculations, using quantum chemical ab initio methods, of thermochemical characteristics of high-energy compounds: C2N6O4, C2N6O5, C2N6O6, C2H2N6O4, C3HN7O6, C3HN7O4F2, C4N10O12, C3HN6O4F , C4N10O8F4, C4N8O8F2. The IR absorption spectra, structural parameters and atomic displacements for the most intense vibrations, as well as the enthalpies of formation are provided in the article. The calculations were performed at the B3LYP/6-311+G(2d,p) level and using the combined methods CBS-4M and G4 within the Gaussian 09 application package (Linda parallelization). It is shown that the enthalpy of formation depends on the molecule structure. Keywords: high-performance computing, enthalpy of formation, quantum-chemical calculations, high-enthalpy compounds, IR spectra of gaseous molecules, combined CBS-4M method, combined G4 method.