| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1ccc(cc1)[C@@H]2C(=C(C(=O)N2CCc3ccccc3)[O-])C(=O)c4cc5ccccc5o4 |
| Molar mass | 478.16545 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35302 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.506589 |
| InChI | InChI=1/C30H24NO5/c1-2-18-35-23-14-12-21(13-15-23)27-26(28(32)25-19-22-10-6-7-11-24(22)36-25)29(33)30(34)31(27)17-16-20-8-4-3-5-9-20/h2-15,19,27H,1,16-18H2/t27-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1578.288187 |
| Input SMILES | C=CCOc1ccc(cc1)[C@H]1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1cc2c(o1)cccc2)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C30H24NO5/c1-2-18-35-23-14-12-21(13-15-23)27-26(28(32)25-19-22-10-6-7-11-24(22)36-25)29(33)30(34)31(27)17-16-20-8-4-3-5-9-20/h2-15,19,27H,1,16-18H2/t27-/m1/s1 |
| Total Energy | -1578.259171 |
| Entropy | 3.249103D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.258227 |
| Standard InChI Key | InChIKey=TWMFBCZJVIUYRE-HHHXNRCGSA-N |
| Final Isomeric SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)C(=O)N2CC[C]3[CH][CH][CH][CH][CH]3)C(=O)C4=C[C]5[CH][CH][CH][CH][C]5O4 |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1[C]([C](=O)C(=O)N1CC[C]1[CH][CH][CH][CH][CH]1)[C](=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1578.355099 |
| Thermal correction to Energy | 0.535604 |
| Thermal correction to Enthalpy | 0.536548 |
| Thermal correction to Gibbs energy | 0.439676 |
