| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1[C@@H]([C@@H]2C(=O)CC(C=C2N=C1C)(C)C)c3coc4ccc(cc4c3=O)C |
| Molar mass | 421.18892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09998 |
| Number of basis functions | 519 |
| Zero Point Vibrational Energy | 0.512527 |
| InChI | InChI=1/C25H27NO5/c1-6-30-24(29)20-14(3)26-17-10-25(4,5)11-18(27)22(17)21(20)16-12-31-19-8-7-13(2)9-15(19)23(16)28/h7-10,12,20-22H,6,11H2,1-5H3/t20-,21+,22+/m1/s1 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1390.69887 |
| Input SMILES | CCOC(=O)C1C(=NC2=CC(CC(=O)[C@H]2[C@H]1c1coc2c(c1=O)cc(cc2)C)(C)C)C |
| Number of orbitals | 519 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H27NO5/c1-6-30-24(29)20-14(3)26-17-10-25(4,5)11-18(27)22(17)21(20)16-12-31-19-8-7-13(2)9-15(19)23(16)28/h7-10,12,20-22H,6,11H2,1-5H3/t20-,21+,22+/m1/s1 |
| Total Energy | -1390.671187 |
| Entropy | 2.996680D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1390.670243 |
| Standard InChI Key | InChIKey=XXSFEQDNAHKCTL-FSSWDIPSSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1[C@@H]([C@@H]2C(=O)CC(C)(C)C=C2N=C1C)C3=CO[C]4[CH][CH][C](C)[CH][C]4C3=O |
| SMILES | CCOC(=O)[C@@H]1C(=NC2=CC(CC(=O)[C@H]2[C@H]1C1=CO[C]2[C]([CH][C]([CH][CH]2)C)C1=O)(C)C)C |
| Gibbs energy | -1390.759589 |
| Thermal correction to Energy | 0.54021 |
| Thermal correction to Enthalpy | 0.541155 |
| Thermal correction to Gibbs energy | 0.451808 |
