| temp | 298.15 |
| method | RHF |
| smiles | c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C[C@H]3C(=O)Nc4ccccc4S3 |
| mol_mass | 489.10283 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.02814 |
| basis_count | 549 |
| energy_zpve | 0.472906 |
| final_inchi | InChI=1/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)/t19-/m0/s1/f/h23H |
| num_occ_orb | 128 |
| energy_at_0k | -2253.545902 |
| input_smiles | O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1 |
| num_orbitals | 549 |
| num_virt_orb | 421 |
| final_std_inchi | InChI=1S/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)/t19-/m0/s1 |
| energy_thermochem | -2253.518119 |
| entropy_thermochem | 3.151669D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2253.517175 |
| final_std_inchi_key | InChIKey=PKJZFQMTRLBDKP-IBGZPJMESA-N |
| final_isomeric_smiles | O=C(C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)OCC(=O)N3CCN(CC3)[S](=O)(=O)[C]4[CH][CH][CH][CH][CH]4 |
| final_canonical_smiles | O=C(C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)OCC(=O)N1CCN(CC1)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -2253.611142 |
| thermal_correction_to_energy | 0.500689 |
| thermal_correction_to_enthalpy | 0.501633 |
| thermal_correction_to_gibbs_energy | 0.407665 |
