| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc2c1oc(c2)C(=O)C3=C(C(=O)N([C@H]3c4ccc(cc4)C(=O)OC)CC=C)[O-] |
| Molar mass | 446.12398 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.23819 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.436048 |
| InChI | InChI=1/C25H20NO7/c1-4-12-26-20(14-8-10-15(11-9-14)25(30)32-3)19(22(28)24(26)29)21(27)18-13-16-6-5-7-17(31-2)23(16)33-18/h4-11,13,20H,1,12H2,2-3H3/t20-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1536.419806 |
| Input SMILES | C=CCN1C(=O)C(=C([C@@H]1c1ccc(cc1)C(=O)OC)C(=O)c1oc2c(c1)cccc2OC)[O-] |
| Number of orbitals | 535 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H20NO7/c1-4-12-26-20(14-8-10-15(11-9-14)25(30)32-3)19(22(28)24(26)29)21(27)18-13-16-6-5-7-17(31-2)23(16)33-18/h4-11,13,20H,1,12H2,2-3H3/t20-/m0/s1 |
| Total Energy | -1536.391947 |
| Entropy | 3.057052D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1536.391002 |
| Standard InChI Key | InChIKey=CJMJXDXBFHEPEY-FQEVSTJZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2C=C(O[C]12)C(=O)[C]3[C@H]([C]4[CH][CH][C]([CH][CH]4)C(=O)OC)N(CC=C)C(=O)C3=O |
| SMILES | C=CCN1C(=O)[C]([C]([C](=O)C2=[CH][C]3[C]([C]([CH][CH][CH]3)OC)O2)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(=O)OC)=O |
| Gibbs energy | -1536.482148 |
| Thermal correction to Energy | 0.463908 |
| Thermal correction to Enthalpy | 0.464852 |
| Thermal correction to Gibbs energy | 0.373706 |
