| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN1[C@H](C(=C(C1=O)[O-])C(=O)/C=C/c2ccccc2)c3cc(c(c(c3)OC)OC)OC |
| Molar mass | 452.17093 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.99547 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.507961 |
| InChI | InChI=1/C25H26NO7/c1-30-13-12-26-22(17-14-19(31-2)24(33-4)20(15-17)32-3)21(23(28)25(26)29)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,22H,12-13H2,1-4H3/b11-10+/t22-/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1539.7804 |
| Input SMILES | COCCN1C(=O)C(=C([C@@H]1c1cc(OC)c(c(c1)OC)OC)C(=O)/C=C/c1ccccc1)[O-] |
| Number of orbitals | 547 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H26NO7/c1-30-13-12-26-22(17-14-19(31-2)24(33-4)20(15-17)32-3)21(23(28)25(26)29)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,22H,12-13H2,1-4H3/b11-10+/t22-/m0/s1 |
| Total Energy | -1539.749541 |
| Entropy | 3.321482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.748597 |
| Standard InChI Key | InChIKey=JZYNQEYSURKDIU-NEQMZLFVSA-N |
| Final Isomeric SMILES | COCCN1[C@@H]([C]2[CH][C](OC)[C](OC)[C]([CH]2)OC)[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C1=O |
| SMILES | COCCN1C(=O)[C]([C]([C](=O)/C=C/[C]2[CH][CH][CH][CH][CH]2)[C@@H]1[C]1[CH][C]([C]([C]([CH]1)OC)OC)OC)=O |
| Gibbs energy | -1539.847627 |
| Thermal correction to Energy | 0.538819 |
| Thermal correction to Enthalpy | 0.539763 |
| Thermal correction to Gibbs energy | 0.440733 |
