| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1cccc(c1)[C@H]2c3ccc(cc3OC(=C2C#N)N)OC(=O)COc4cccc(c4C)C |
| Molar mass | 484.19982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37372 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.553368 |
| InChI | InChI=1/C29H28N2O5/c1-4-13-33-21-9-6-8-20(14-21)28-23-12-11-22(15-26(23)36-29(31)24(28)16-30)35-27(32)17-34-25-10-5-7-18(2)19(25)3/h5-12,14-15,28H,4,13,17,31H2,1-3H3/t28-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1597.140988 |
| Input SMILES | CCCOc1cccc(c1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)COc1cccc(c1C)C)C#N |
| Number of orbitals | 596 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C29H28N2O5/c1-4-13-33-21-9-6-8-20(14-21)28-23-12-11-22(15-26(23)36-29(31)24(28)16-30)35-27(32)17-34-25-10-5-7-18(2)19(25)3/h5-12,14-15,28H,4,13,17,31H2,1-3H3/t28-/m0/s1 |
| Total Energy | -1597.108792 |
| Entropy | 3.499983D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.107847 |
| Standard InChI Key | InChIKey=ONJPRSFDUDSLJX-NDEPHWFRSA-N |
| Final Isomeric SMILES | CCCOc1cccc(c1)[C@H]2c3ccc(OC(=O)COc4cccc(C)c4C)cc3OC(=C2C#N)N |
| SMILES | CCCOc1cccc(c1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)COc1cccc(c1C)C)C#N |
| Gibbs energy | -1597.212199 |
| Thermal correction to Energy | 0.585564 |
| Thermal correction to Enthalpy | 0.586508 |
| Thermal correction to Gibbs energy | 0.482156 |
