| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1cccc(c1)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc4c(c3)OCCO4 |
| Molar mass | 450.15528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13235 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.486122 |
| InChI | InChI=1/C25H24NO7/c1-2-11-31-18-6-3-5-16(14-18)22-21(24(29)25(30)26(22)9-4-10-27)23(28)17-7-8-19-20(15-17)33-13-12-32-19/h2-3,5-8,14-15,22,27H,1,4,9-13H2/t22-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1538.654963 |
| Input SMILES | OCCCN1[C@H](c2cccc(c2)OCC=C)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H24NO7/c1-2-11-31-18-6-3-5-16(14-18)22-21(24(29)25(30)26(22)9-4-10-27)23(28)17-7-8-19-20(15-17)33-13-12-32-19/h2-3,5-8,14-15,22,27H,1,4,9-13H2/t22-/m1/s1 |
| Total Energy | -1538.62623 |
| Entropy | 3.192655D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1538.625285 |
| Standard InChI Key | InChIKey=ZVZJNNHPBBINHW-JOCHJYFZSA-N |
| Final Isomeric SMILES | OCCCN1[C@H]([C]2[CH][CH][CH][C]([CH]2)OCC=C)[C](C(=O)[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)C1=O |
| SMILES | OCCCN1[C@H]([C]2[CH][CH][CH][C]([CH]2)OCC=C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1538.720474 |
| Thermal correction to Energy | 0.514855 |
| Thermal correction to Enthalpy | 0.515799 |
| Thermal correction to Gibbs energy | 0.420611 |
