| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OC(=O)c2ccco2)[C@@H]3C(=C(OC4=C3C(=O)C[C@@H](C4)c5ccco5)N)C#N |
| Molar mass | 486.1427 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75957 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.481844 |
| InChI | InChI=1/C27H22N2O7/c1-2-32-22-12-15(7-8-20(22)36-27(31)21-6-4-10-34-21)24-17(14-28)26(29)35-23-13-16(11-18(30)25(23)24)19-5-3-9-33-19/h3-10,12,16,24H,2,11,13,29H2,1H3/t16-,24+/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1667.654619 |
| Input SMILES | CCOc1cc(ccc1OC(=O)c1ccco1)[C@@H]1C(=C(N)OC2=C1C(=O)C[C@@H](C2)c1ccco1)C#N |
| Number of orbitals | 584 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H22N2O7/c1-2-32-22-12-15(7-8-20(22)36-27(31)21-6-4-10-34-21)24-17(14-28)26(29)35-23-13-16(11-18(30)25(23)24)19-5-3-9-33-19/h3-10,12,16,24H,2,11,13,29H2,1H3/t16-,24+/m0/s1 |
| Total Energy | -1667.624865 |
| Entropy | 3.254067D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.62392 |
| Standard InChI Key | InChIKey=XSYHQCCOQMAXBK-UPCLLVRISA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(=O)c2occc2)[C@@H]3C(=C(N)OC4=C3C(=O)C[C@@H](C4)c5occc5)C#N |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(=O)C1=[CH][CH]=CO1)[C@@H]1C(=C(N)OC2=C1C(=O)C[C@@H](C2)C1=[CH][CH]=CO1)C#N |
| Gibbs energy | -1667.72094 |
| Thermal correction to Energy | 0.511599 |
| Thermal correction to Enthalpy | 0.512543 |
| Thermal correction to Gibbs energy | 0.415523 |
