| temp | 298.15 |
| method | RHF |
| smiles | c1cc2c(cc1n3c(nnn3)SCC4CC4)OCO2 |
| mol_mass | 276.0681 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.86053 |
| basis_count | 313 |
| energy_zpve | 0.254821 |
| final_inchi | InChI=1/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 |
| num_occ_orb | 72 |
| energy_at_0k | -1226.063182 |
| input_smiles | C1Oc2c(O1)cc(cc2)n1nnnc1SCC1CC1 |
| num_orbitals | 313 |
| num_virt_orb | 241 |
| final_std_inchi | InChI=1S/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 |
| energy_thermochem | -1226.047721 |
| entropy_thermochem | 2.130907D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1226.046777 |
| final_std_inchi_key | InChIKey=CCORFMLPTVXOEI-UHFFFAOYSA-N |
| final_isomeric_smiles | [CH]1[CH][C]2OCO[C]2[CH][C]1N3[N][N][N][C]3SCC4CC4 |
| final_canonical_smiles | [N]1[N][C]([N@]([N]1)[C]1[CH][CH][C]2[C]([CH]1)OCO2)SCC1CC1 |
| gibbs_energy_thermochem | -1226.11031 |
| thermal_correction_to_energy | 0.270281 |
| thermal_correction_to_enthalpy | 0.271226 |
| thermal_correction_to_gibbs_energy | 0.207693 |
