| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1CC[NH+](CC1)Cc2c(cc(c3c2O/C(=C\C=C\c4ccccc4)/C3=O)C)O |
| Molar mass | 448.2124 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.00281 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.567503 |
| InChI | InChI=1/C27H30NO5/c1-3-32-27(31)20-12-14-28(15-13-20)17-21-22(29)16-18(2)24-25(30)23(33-26(21)24)11-7-10-19-8-5-4-6-9-19/h4-11,16,20,28-29H,3,12-15,17H2,1-2H3/b10-7+,23-11- |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1467.938847 |
| Input SMILES | CCOC(=O)C1CC[NH+](CC1)Cc1c(O)cc(c2c1O/C(=C\C=C\c1ccccc1)/C2=O)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C27H30NO5/c1-3-32-27(31)20-12-14-28(15-13-20)17-21-22(29)16-18(2)24-25(30)23(33-26(21)24)11-7-10-19-8-5-4-6-9-19/h4-11,16,20,28-29H,3,12-15,17H2,1-2H3/b10-7+,23-11- |
| Total Energy | -1467.909498 |
| Entropy | 3.229314D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1467.908554 |
| Standard InChI Key | InChIKey=HDMATIOKZGLKPI-YSNDTTCLSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CC[NH](CC1)C[C]2[C](O)[CH][C](C)[C]3[C]2O\C(=C/C=C/[C]4[CH][CH][CH][CH][CH]4)C3=O |
| SMILES | CCOC(=O)[C@@H]1CC[NH](CC1)C[C]1[C]([CH][C]([C]2[C]1O/C(=C\C=C\[C]1[CH][CH][CH][CH][CH]1)/C2=O)C)O |
| Gibbs energy | -1468.004836 |
| Thermal correction to Energy | 0.596852 |
| Thermal correction to Enthalpy | 0.597796 |
| Thermal correction to Gibbs energy | 0.501513 |
