| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)O)C(=O)N(Cc2ccco2)[C@H](c3c(cc(cc3O)O)O)C(=O)NC4CCCCC4)O |
| Molar mass | 496.18457 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40447 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.557553 |
| InChI | InChI=1/C26H28N2O8/c29-16-12-20(32)22(21(33)13-16)24(25(34)27-15-6-2-1-3-7-15)28(14-17-8-5-11-36-17)26(35)23-18(30)9-4-10-19(23)31/h4-5,8-13,15,24,29-33H,1-3,6-7,14H2,(H,27,34)/t24-/m1/s1/f/h27H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1708.123332 |
| Input SMILES | Oc1cc(O)c(c(c1)O)[C@@H](N(C(=O)c1c(O)cccc1O)Cc1ccco1)C(=O)NC1CCCCC1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H28N2O8/c29-16-12-20(32)22(21(33)13-16)24(25(34)27-15-6-2-1-3-7-15)28(14-17-8-5-11-36-17)26(35)23-18(30)9-4-10-19(23)31/h4-5,8-13,15,24,29-33H,1-3,6-7,14H2,(H,27,34)/t24-/m1/s1 |
| Total Energy | -1708.092979 |
| Entropy | 3.213953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1708.092035 |
| Standard InChI Key | InChIKey=UPEINMMJGDSNDZ-XMMPIXPASA-N |
| Final Isomeric SMILES | [O][C]([C]1[C](O)[CH][CH][CH][C]1O)N(Cc2occc2)[C@H]([C]3[C](O)[CH][C](O)[CH][C]3O)C(=O)NC4CCCCC4 |
| SMILES | O[C]1[CH][C]([C]([C]([CH]1)O)[C@@H]([N]([C]([O])[C]1[C]([CH][CH][CH][C]1O)O)CC1=[CH][CH]=CO1)[C]([NH]C1CCCCC1)=O)O |
| Gibbs energy | -1708.187859 |
| Thermal correction to Energy | 0.587905 |
| Thermal correction to Enthalpy | 0.588849 |
| Thermal correction to Gibbs energy | 0.493025 |
