| temp | 298.15 |
| method | RHF |
| smiles | Cc1c(c(n(n1)c2nnnn2c3ccccc3)C)N |
| mol_mass | 255.12324 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.25917 |
| basis_count | 311 |
| energy_zpve | 0.27069 |
| final_inchi | InChI=1/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 |
| num_occ_orb | 67 |
| energy_at_0k | -842.770886 |
| input_smiles | Cc1nn(c(c1N)C)c1nnnn1c1ccccc1 |
| num_orbitals | 311 |
| num_virt_orb | 244 |
| final_std_inchi | InChI=1S/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 |
| energy_thermochem | -842.75495 |
| entropy_thermochem | 2.108435D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -842.754005 |
| final_std_inchi_key | InChIKey=PQTYSXHSNAWXGZ-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[N]N([C](C)[C]1N)[C]2[N][N][N]N2[C]3[CH][CH][CH][CH][CH]3 |
| final_canonical_smiles | C[C]1[C]([C]([N][N@@]1[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][CH]1)C)N |
| gibbs_energy_thermochem | -842.816868 |
| thermal_correction_to_energy | 0.286627 |
| thermal_correction_to_enthalpy | 0.287571 |
| thermal_correction_to_gibbs_energy | 0.224709 |
