| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1O[C@@H]2[C@@H]([C@@H]([C@@H]3[C@@H](O2)CO[C@@H](O3)c4ccco4)O[C@@H](C)C(=O)[O-])NC(=O)C |
| Molar mass | 460.16076 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.90842 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.511705 |
| InChI | InChI=1/C23H26NO9/c1-12-7-4-5-8-15(12)31-23-18(24-14(3)25)20(30-13(2)21(26)27)19-17(32-23)11-29-22(33-19)16-9-6-10-28-16/h4-10,13,17-20,22-23H,11H2,1-3H3,(H,24,25)/t13-,17-,18+,19-,20-,22-,23-/m0/s1/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1613.819444 |
| Input SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H]([C@H]1O[C@H](C(=O)[O-])C)O[C@H](OC2)c1ccco1)Oc1ccccc1C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H26NO9/c1-12-7-4-5-8-15(12)31-23-18(24-14(3)25)20(30-13(2)21(26)27)19-17(32-23)11-29-22(33-19)16-9-6-10-28-16/h4-10,13,17-20,22-23H,11H2,1-3H3,(H,24,25)/t13-,17-,18+,19-,20-,22-,23-/m0/s1 |
| Total Energy | -1613.791153 |
| Entropy | 3.072849D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1613.790209 |
| Standard InChI Key | InChIKey=GVSHAUDODOQMTP-ZKVYJSMCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1O[C@H]2O[C@H]3CO[C@@H](O[C@@H]3[C@@H](O[C@@H](C)[C]([O])[O])[C@H]2NC(C)=O)c4occc4 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H]([C@H]1O[C@H]([C]([O])[O])C)O[C@H](OC2)C1=[CH][CH]=CO1)O[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1613.881826 |
| Thermal correction to Energy | 0.539995 |
| Thermal correction to Enthalpy | 0.540939 |
| Thermal correction to Gibbs energy | 0.449322 |
