| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)[C@H](c1c(cc(cc1O)O)O)N(Cc2ccco2)C(=O)c3cccnc3 |
| Molar mass | 439.17434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10297 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.493954 |
| InChI | InChI=1/C23H25N3O6/c1-23(2,3)25-21(30)20(19-17(28)10-15(27)11-18(19)29)26(13-16-7-5-9-32-16)22(31)14-6-4-8-24-12-14/h4-12,20,27-29H,13H2,1-3H3,(H,25,30)/t20-/m0/s1/f/h25H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1497.541398 |
| Input SMILES | Oc1cc(O)c(c(c1)O)[C@H](N(C(=O)c1cccnc1)Cc1ccco1)C(=O)NC(C)(C)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H25N3O6/c1-23(2,3)25-21(30)20(19-17(28)10-15(27)11-18(19)29)26(13-16-7-5-9-32-16)22(31)14-6-4-8-24-12-14/h4-12,20,27-29H,13H2,1-3H3,(H,25,30)/t20-/m0/s1 |
| Total Energy | -1497.513191 |
| Entropy | 3.060138D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1497.512247 |
| Standard InChI Key | InChIKey=OZAVWBYXNVVYIL-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC(C)(C)N[C]([O])[C@H]([C]1[C](O)[CH][C](O)[CH][C]1O)N(Cc2occc2)C(=O)[C]3[CH][CH][CH][N][CH]3 |
| SMILES | [O][C]([NH]C(C)(C)C)[C@@H](N(C(=O)[C]1[CH][CH][CH][N][CH]1)CC1=[CH][CH]=CO1)[C]1[C]([CH][C]([CH][C]1O)O)O |
| Gibbs energy | -1497.603485 |
| Thermal correction to Energy | 0.522162 |
| Thermal correction to Enthalpy | 0.523106 |
| Thermal correction to Gibbs energy | 0.431867 |
