| temp | 298.15 |
| method | RHF |
| smiles | CCOC(=O)c1cccc(c1)[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](S3)C(=O)N4CCCC4 |
| mol_mass | 488.095 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.35384 |
| basis_count | 547 |
| energy_zpve | 0.455604 |
| final_inchi | InChI=1/C22H22N3O6S2/c1-2-31-22(28)14-6-5-7-15(12-14)24-33(29,30)16-8-9-18-17(13-16)23-20(26)19(32-18)21(27)25-10-3-4-11-25/h5-9,12-13,19H,2-4,10-11H2,1H3,(H,23,26)/t19-/m0/s1/f/h23H |
| num_occ_orb | 128 |
| energy_at_0k | -2253.025123 |
| input_smiles | CCOC(=O)c1cccc(c1)[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](S2)C(=O)N1CCCC1 |
| num_orbitals | 547 |
| num_virt_orb | 419 |
| final_std_inchi | InChI=1S/C22H22N3O6S2/c1-2-31-22(28)14-6-5-7-15(12-14)24-33(29,30)16-8-9-18-17(13-16)23-20(26)19(32-18)21(27)25-10-3-4-11-25/h5-9,12-13,19H,2-4,10-11H2,1H3,(H,23,26)/t19-/m0/s1 |
| energy_thermochem | -2252.996467 |
| entropy_thermochem | 3.206071D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2252.995522 |
| final_std_inchi_key | InChIKey=JOHDCHMNDLRGGE-IBGZPJMESA-N |
| final_isomeric_smiles | CCOC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]2[CH][CH][C]3S[C@@H](C(=O)N[C]3[CH]2)C(=O)N4CCCC4 |
| final_canonical_smiles | CCOC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]1[CH][CH][C]2[C]([CH]1)NC(=O)[C@H](S2)C(=O)N1CCCC1 |
| gibbs_energy_thermochem | -2253.091111 |
| thermal_correction_to_energy | 0.48426 |
| thermal_correction_to_enthalpy | 0.485205 |
| thermal_correction_to_gibbs_energy | 0.389616 |
