| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C=C\[C@@H](C(=O)NCS(=O)(=O)c1ccc(cc1)C)N(Cc2ccc(o2)C)C(=O)c3cccc(c3O)O |
| Molar mass | 512.16172 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53018 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.548007 |
| InChI | InChI=1/C29H29N3O2S2/c1-20-25(22-14-8-4-9-15-22)26-27(36-20)30-29(32(28(26)34)23-16-10-5-11-17-23)35-19-24(33)31(2)18-21-12-6-3-7-13-21/h3-17,26-27,29-30H,18-19H2,1-2H3/t26-,27+,29+/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2030.686053 |
| Input SMILES | C/C=C\[C@H](N(C(=O)c1cccc(c1O)O)Cc1ccc(o1)C)C(=O)NCS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H29N3O2S2/c1-20-25(22-14-8-4-9-15-22)26-27(36-20)30-29(32(28(26)34)23-16-10-5-11-17-23)35-19-24(33)31(2)18-21-12-6-3-7-13-21/h3-17,26-27,29-30H,18-19H2,1-2H3/t26-,27+,29+/m1/s1 |
| Total Energy | -2030.652622 |
| Entropy | 3.531276D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2030.651678 |
| Standard InChI Key | InChIKey=YKJNJXLRCYLFRS-XQFUHLNNSA-N |
| Final Isomeric SMILES | C\C=C/[C@H](N(Cc1oc(C)cc1)C(=O)c2cccc(O)c2O)C(=O)NC[S](O)(=O)c3ccc(C)cc3 |
| SMILES | C/C=C\[C@H](N(C(=O)c1cccc(c1O)O)Cc1ccc(o1)C)C(=O)NC[S@@](=O)(c1ccc(cc1)C)O |
| Gibbs energy | -2030.756963 |
| Thermal correction to Energy | 0.581437 |
| Thermal correction to Enthalpy | 0.582382 |
| Thermal correction to Gibbs energy | 0.477096 |
