| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C(=C(C(=O)N2C[C@H]3CCCO3)[O-])C(=O)c4ccc(cc4)C |
| Molar mass | 436.17601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97425 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.505319 |
| InChI | InChI=1/C25H26NO6/c1-3-31-20-13-17(10-11-19(20)27)22-21(23(28)16-8-6-15(2)7-9-16)24(29)25(30)26(22)14-18-5-4-12-32-18/h6-11,13,18,22,27H,3-5,12,14H2,1-2H3/t18-,22-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1464.98624 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1N(C[C@H]2CCCO2)C(=O)C(=C1C(=O)c1ccc(cc1)C)[O-] |
| Number of orbitals | 532 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H26NO6/c1-3-31-20-13-17(10-11-19(20)27)22-21(23(28)16-8-6-15(2)7-9-16)24(29)25(30)26(22)14-18-5-4-12-32-18/h6-11,13,18,22,27H,3-5,12,14H2,1-2H3/t18-,22-/m1/s1 |
| Total Energy | -1464.95776 |
| Entropy | 3.142646D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1464.956816 |
| Standard InChI Key | InChIKey=MYBQFUUOZYBJLC-XMSQKQJNSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2[C](C(=O)[C]3[CH][CH][C](C)[CH][CH]3)C(=O)C(=O)N2C[C@H]4CCCO4 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]1N(C[C@H]2CCCO2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)C)=O |
| Gibbs energy | -1465.050514 |
| Thermal correction to Energy | 0.5338 |
| Thermal correction to Enthalpy | 0.534744 |
| Thermal correction to Gibbs energy | 0.441046 |
