| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1cccc(c1)[C@H]2C(=C(C(=O)N2Cc3ccccc3)[O-])C(=O)c4ccc5c(c4)C[C@@H](O5)C |
| Molar mass | 482.19675 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12582 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.555809 |
| InChI | InChI=1/C30H28NO5/c1-3-14-35-24-11-7-10-21(17-24)27-26(28(32)22-12-13-25-23(16-22)15-19(2)36-25)29(33)30(34)31(27)18-20-8-5-4-6-9-20/h4-13,16-17,19,27H,3,14-15,18H2,1-2H3/t19-,27-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1580.599744 |
| Input SMILES | CCCOc1cccc(c1)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)C[C@@H](O2)C)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C30H28NO5/c1-3-14-35-24-11-7-10-21(17-24)27-26(28(32)22-12-13-25-23(16-22)15-19(2)36-25)29(33)30(34)31(27)18-20-8-5-4-6-9-20/h4-13,16-17,19,27H,3,14-15,18H2,1-2H3/t19-,27-/m0/s1 |
| Total Energy | -1580.569638 |
| Entropy | 3.255543D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1580.568694 |
| Standard InChI Key | InChIKey=SAXYKZUWVOYAQP-PPHZAIPVSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][CH][C]([CH]1)[C@H]2[C](C(=O)[C]3[CH][CH][C]4O[C@@H](C)C[C]4[CH]3)C(=O)C(=O)N2C[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]2[C]([CH]1)C[C@@H](O2)C)=O |
| Gibbs energy | -1580.665758 |
| Thermal correction to Energy | 0.585915 |
| Thermal correction to Enthalpy | 0.586859 |
| Thermal correction to Gibbs energy | 0.489795 |
