| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN([C@H](c1ccc(cc1)Cl)C(=O)NC2CCCCC2)C(=O)c3cccc(c3O)O |
| Molar mass | 416.15029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72556 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.475199 |
| InChI | InChI=1/C22H25ClN2O4/c1-25(22(29)17-8-5-9-18(26)20(17)27)19(14-10-12-15(23)13-11-14)21(28)24-16-6-3-2-4-7-16/h5,8-13,16,19,26-27H,2-4,6-7H2,1H3,(H,24,28)/t19-/m1/s1/f/h24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1715.043147 |
| Input SMILES | O=C([C@H](N(C(=O)c1cccc(c1O)O)C)c1ccc(cc1)Cl)NC1CCCCC1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C22H25ClN2O4/c1-25(22(29)17-8-5-9-18(26)20(17)27)19(14-10-12-15(23)13-11-14)21(28)24-16-6-3-2-4-7-16/h5,8-13,16,19,26-27H,2-4,6-7H2,1H3,(H,24,28)/t19-/m1/s1 |
| Total Energy | -1715.016798 |
| Entropy | 2.987892D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1715.015854 |
| Standard InChI Key | InChIKey=WIQPFQVZNJHJOM-LJQANCHMSA-N |
| Final Isomeric SMILES | CN([C@H]([C]1[CH][CH][C](Cl)[CH][CH]1)C(=O)NC2CCCCC2)C(=O)[C]3[CH][CH][CH][C](O)[C]3O |
| SMILES | O=C([C@H](N(C(=O)[C]1[CH][CH][CH][C]([C]1O)O)C)[C]1[CH][CH][C]([CH][CH]1)Cl)NC1CCCCC1 |
| Gibbs energy | -1715.104938 |
| Thermal correction to Energy | 0.501548 |
| Thermal correction to Enthalpy | 0.502492 |
| Thermal correction to Gibbs energy | 0.413408 |
