| temp | 298.15 |
| method | RHF |
| smiles | Cc1cc(c(c(c1Cl)S(=O)(=O)N2CC[C@H](C2)O)C)Cl |
| mol_mass | 323.01497 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.48692 |
| basis_count | 327 |
| energy_zpve | 0.282573 |
| final_inchi | InChI=1/C12H15Cl2NO3S/c1-7-5-10(13)8(2)12(11(7)14)19(17,18)15-4-3-9(16)6-15/h5,9,16H,3-4,6H2,1-2H3/t9-/m1/s1 |
| num_occ_orb | 84 |
| energy_at_0k | -2058.269917 |
| input_smiles | O[C@@H]1CCN(C1)S(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl |
| num_orbitals | 327 |
| num_virt_orb | 243 |
| final_std_inchi | InChI=1S/C12H15Cl2NO3S/c1-7-5-10(13)8(2)12(11(7)14)19(17,18)15-4-3-9(16)6-15/h5,9,16H,3-4,6H2,1-2H3/t9-/m1/s1 |
| energy_thermochem | -2058.25176 |
| entropy_thermochem | 2.240852D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2058.250815 |
| final_std_inchi_key | InChIKey=BGYLWCPOALPLDK-SECBINFHSA-N |
| final_isomeric_smiles | C[C]1[CH][C](Cl)[C](C)[C]([C]1Cl)[S](=O)(=O)N2CC[C@@H](O)C2 |
| final_canonical_smiles | O[C@@H]1CCN(C1)S(=O)(=O)[C]1[C]([C]([CH][C]([C]1C)Cl)C)Cl |
| gibbs_energy_thermochem | -2058.317626 |
| thermal_correction_to_energy | 0.30073 |
| thermal_correction_to_enthalpy | 0.301674 |
| thermal_correction_to_gibbs_energy | 0.234864 |
