| temp | 298.15 |
| method | RHF |
| smiles | Cc1c(cccc1S(=O)(=O)N)NCc2c[nH]c([nH+]2)C |
| mol_mass | 281.10722 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.83712 |
| basis_count | 323 |
| energy_zpve | 0.317453 |
| final_inchi | InChI=1/C12H17N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,14-16H,7H2,1-2H3,(H2,13,17,18)/f/h13H2 |
| num_occ_orb | 74 |
| energy_at_0k | -1228.762398 |
| input_smiles | Cc1c(cccc1S(=O)(=O)N)NCc1c[nH]c([nH+]1)C |
| num_orbitals | 323 |
| num_virt_orb | 249 |
| final_std_inchi | InChI=1S/C12H17N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,14-16H,7H2,1-2H3,(H2,13,17,18) |
| energy_thermochem | -1228.744663 |
| entropy_thermochem | 2.247761D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1228.743719 |
| final_std_inchi_key | InChIKey=ORZLWNHLECJUDW-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1NC=C(CN[C]2[CH][CH][CH][C]([C]2C)[S](N)(=O)=O)N1 |
| final_canonical_smiles | NS(=O)(=O)[C]1[CH][CH][CH][C]([C]1C)NCC1=C[NH][C]([NH]1)C |
| gibbs_energy_thermochem | -1228.810736 |
| thermal_correction_to_energy | 0.335188 |
| thermal_correction_to_enthalpy | 0.336132 |
| thermal_correction_to_gibbs_energy | 0.269114 |
