| temp | 298.15 |
| method | RHF |
| smiles | CCCN([C@H](c1ccc(cc1)C)C(=O)NCS(=O)(=O)c2ccc(cc2)C)C(=O)c3ccccc3OC |
| mol_mass | 508.20319 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.11358 |
| basis_count | 608 |
| energy_zpve | 0.598909 |
| final_inchi | InChI=1/C28H32N2O5S/c1-5-18-30(28(32)24-8-6-7-9-25(24)35-4)26(22-14-10-20(2)11-15-22)27(31)29-19-36(33,34)23-16-12-21(3)13-17-23/h6-17,26H,5,18-19H2,1-4H3,(H,29,31)/t26-/m1/s1/f/h29H |
| num_occ_orb | 135 |
| energy_at_0k | -1959.023525 |
| input_smiles | CCCN(C(=O)c1ccccc1OC)[C@H](c1ccc(cc1)C)C(=O)NCS(=O)(=O)c1ccc(cc1)C |
| num_orbitals | 608 |
| num_virt_orb | 473 |
| final_std_inchi | InChI=1S/C28H32N2O5S/c1-5-18-30(28(32)24-8-6-7-9-25(24)35-4)26(22-14-10-20(2)11-15-22)27(31)29-19-36(33,34)23-16-12-21(3)13-17-23/h6-17,26H,5,18-19H2,1-4H3,(H,29,31)/t26-/m1/s1 |
| energy_thermochem | -1958.98933 |
| entropy_thermochem | 3.596780D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1958.988386 |
| final_std_inchi_key | InChIKey=WTMAGABOSXAAQW-AREMUKBSSA-N |
| final_isomeric_smiles | CCCN([C@H]([C]1[CH][CH][C](C)[CH][CH]1)C(=O)NC[S]([O])(=O)[C]2[CH][CH][C](C)[CH][CH]2)C(=O)[C]3[CH][CH][CH][CH][C]3OC |
| final_canonical_smiles | CCCN(C(=O)[C]1[CH][CH][CH][CH][C]1OC)[C@H]([C]1[CH][CH][C]([CH][CH]1)C)C(=O)NC[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| gibbs_energy_thermochem | -1959.095624 |
| thermal_correction_to_energy | 0.633104 |
| thermal_correction_to_enthalpy | 0.634048 |
| thermal_correction_to_gibbs_energy | 0.52681 |
