| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)[C@H](c1ccc(cc1)Cl)N(Cc2ccco2)C(=O)c3cccc(c3O)O |
| Molar mass | 456.1452 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55032 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.49055 |
| InChI | InChI=1/C24H25ClN2O5/c1-24(2,3)26-22(30)20(15-9-11-16(25)12-10-15)27(14-17-6-5-13-32-17)23(31)18-7-4-8-19(28)21(18)29/h4-13,20,28-29H,14H2,1-3H3,(H,26,30)/t20-/m0/s1/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1865.591288 |
| Input SMILES | Clc1ccc(cc1)[C@H](N(C(=O)c1cccc(c1O)O)Cc1ccco1)C(=O)NC(C)(C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C24H25ClN2O5/c1-24(2,3)26-22(30)20(15-9-11-16(25)12-10-15)27(14-17-6-5-13-32-17)23(31)18-7-4-8-19(28)21(18)29/h4-13,20,28-29H,14H2,1-3H3,(H,26,30)/t20-/m0/s1 |
| Total Energy | -1865.562829 |
| Entropy | 3.059601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.561885 |
| Standard InChI Key | InChIKey=KCGMASQWNHAEQI-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC(C)(C)NC(=O)[C@H]([C]1[CH][CH][C](Cl)[CH][CH]1)N(Cc2occc2)C(=O)[C]3[CH][CH][CH][C](O)[C]3O |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C@H](N(C(=O)[C]1[CH][CH][CH][C]([C]1O)O)CC1=[CH][CH]=CO1)C(=O)NC(C)(C)C |
| Gibbs energy | -1865.653107 |
| Thermal correction to Energy | 0.519009 |
| Thermal correction to Enthalpy | 0.519953 |
| Thermal correction to Gibbs energy | 0.428731 |
