| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=C([C@H]3c4ccc(cc4)OCC=C)C#N)N |
| Molar mass | 482.18417 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90161 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.529163 |
| InChI | InChI=1/C29H26N2O5/c1-4-15-33-21-9-5-19(6-10-21)27-24-14-13-23(16-26(24)36-28(31)25(27)17-30)35-29(32)20-7-11-22(12-8-20)34-18(2)3/h4-14,16,18,27H,1,15,31H2,2-3H3/t27-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1595.985953 |
| Input SMILES | C=CCOc1ccc(cc1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1ccc(cc1)OC(C)C)C#N |
| Number of orbitals | 592 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H26N2O5/c1-4-15-33-21-9-5-19(6-10-21)27-24-14-13-23(16-26(24)36-28(31)25(27)17-30)35-29(32)20-7-11-22(12-8-20)34-18(2)3/h4-14,16,18,27H,1,15,31H2,2-3H3/t27-/m0/s1 |
| Total Energy | -1595.954795 |
| Entropy | 3.430723D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.95385 |
| Standard InChI Key | InChIKey=POVYBJFDEGIGJZ-MHZLTWQESA-N |
| Final Isomeric SMILES | CC(C)Oc1ccc(cc1)C(=O)Oc2ccc3[C@H](c4ccc(OCC=C)cc4)C(=C(N)Oc3c2)C#N |
| SMILES | C=CCOc1ccc(cc1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1ccc(cc1)OC(C)C)C#N |
| Gibbs energy | -1596.056137 |
| Thermal correction to Energy | 0.560321 |
| Thermal correction to Enthalpy | 0.561265 |
| Thermal correction to Gibbs energy | 0.458979 |
