| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COc1cc(ccc1OC)[C@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)[O-])[O-])C(=O)c4ccco4 |
| Molar mass | 489.14237 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10514 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.487722 |
| InChI | InChI=1/C27H23NO8/c1-15(2)14-36-21-13-16(9-10-19(21)34-3)23-22(24(29)20-8-5-11-35-20)25(30)26(31)28(23)18-7-4-6-17(12-18)27(32)33/h4-13,15,23H,14H2,1-3H3/t23-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1688.662716 |
| Input SMILES | COc1ccc(cc1OCC(C)C)[C@@H]1N(c2cccc(c2)C(=O)[O-])C(=O)C(=C1C(=O)c1ccco1)[O-] |
| Number of orbitals | 586 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H23NO8/c1-15(2)14-36-21-13-16(9-10-19(21)34-3)23-22(24(29)20-8-5-11-35-20)25(30)26(31)28(23)18-7-4-6-17(12-18)27(32)33/h4-13,15,23H,14H2,1-3H3/t23-/m0/s1 |
| Total Energy | -1688.632022 |
| Entropy | 3.271877D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1688.631078 |
| Standard InChI Key | InChIKey=JZZDSCCVKMUDBS-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OCC(C)C)[C@H]2[C](C(=O)C(=O)N2[C]3[CH][CH][CH][C]([CH]3)C([O])=O)C(=O)c4occc4 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1OCC(C)C)[C@@H]1N([C]2[CH][CH][CH][C]([CH]2)[C]([O])=O)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CO1)=O |
| Gibbs energy | -1688.728629 |
| Thermal correction to Energy | 0.518416 |
| Thermal correction to Enthalpy | 0.51936 |
| Thermal correction to Gibbs energy | 0.42181 |
