| temp | 298.15 |
| method | RHF |
| smiles | Cc1c(c([nH]c1C(=O)OC)C)C(=O)[C@H](C)N(Cc2ccco2)S(=O)(=O)c3ccc(cc3)OC |
| mol_mass | 474.14607 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.48284 |
| basis_count | 551 |
| energy_zpve | 0.506269 |
| final_inchi | InChI=1/C23H26N2O7S/c1-14-20(15(2)24-21(14)23(27)31-5)22(26)16(3)25(13-18-7-6-12-32-18)33(28,29)19-10-8-17(30-4)9-11-19/h6-12,16,24H,13H2,1-5H3/t16-/m0/s1 |
| num_occ_orb | 125 |
| energy_at_0k | -1915.949444 |
| input_smiles | COc1ccc(cc1)S(=O)(=O)N([C@H](C(=O)c1c(C)[nH]c(c1C)C(=O)OC)C)Cc1ccco1 |
| num_orbitals | 551 |
| num_virt_orb | 426 |
| final_std_inchi | InChI=1S/C23H26N2O7S/c1-14-20(15(2)24-21(14)23(27)31-5)22(26)16(3)25(13-18-7-6-12-32-18)33(28,29)19-10-8-17(30-4)9-11-19/h6-12,16,24H,13H2,1-5H3/t16-/m0/s1 |
| energy_thermochem | -1915.918538 |
| entropy_thermochem | 3.312158D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1915.917594 |
| final_std_inchi_key | InChIKey=IEBUAUYJSXXDOQ-INIZCTEOSA-N |
| final_isomeric_smiles | CO[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])N(Cc2occc2)[C@@H](C)C(=O)[C]3[C](C)N[C]([C]3C)C(=O)OC |
| final_canonical_smiles | COC(=O)[C]1[C]([C]([C]([NH]1)C)C(=O)[C@@H](N([S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)OC)CC1=[CH][CH]=CO1)C)C |
| gibbs_energy_thermochem | -1916.016346 |
| thermal_correction_to_energy | 0.537174 |
| thermal_correction_to_enthalpy | 0.538118 |
| thermal_correction_to_gibbs_energy | 0.439366 |
