| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1[C@H](CC2=C(C1=O)[C@@H](/C(=C(/[O-])\OCC)/C(=N2)C)c3ccccn3)c4ccco4 |
| Molar mass | 449.17126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5484 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.49807 |
| InChI | InChI=1/C25H25N2O6/c1-4-31-24(29)19-14(3)27-17-13-15(18-10-8-12-33-18)20(25(30)32-5-2)23(28)22(17)21(19)16-9-6-7-11-26-16/h6-12,15,20-21H,4-5,13H2,1-3H3/t15-,20-,21-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1518.885964 |
| Input SMILES | CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)N=C(/C(=C(/OCC)\[O-])/[C@H]2c1ccccn1)C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H25N2O6/c1-4-31-24(29)19-14(3)27-17-13-15(18-10-8-12-33-18)20(25(30)32-5-2)23(28)22(17)21(19)16-9-6-7-11-26-16/h6-12,15,20-21H,4-5,13H2,1-3H3/t15-,20-,21-/m1/s1 |
| Total Energy | -1518.857056 |
| Entropy | 3.144860D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1518.856112 |
| Standard InChI Key | InChIKey=PYDGXIASETUTNA-IPHXSNPTSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2C[C@@H]([C@@H](C(=O)OCC)C(=O)[C]2[C@@H]1[C]3[CH][CH][CH][CH][N]3)c4occc4 |
| SMILES | CCOC(=O)[C@@H]1[C@H](C[C]2[C]([C]1=O)[C@H]([C]1[CH][CH][CH][CH][N]1)[C]([C]([N]2)C)[C](=O)OCC)C1=[CH][CH]=CO1 |
| Gibbs energy | -1518.949876 |
| Thermal correction to Energy | 0.526978 |
| Thermal correction to Enthalpy | 0.527922 |
| Thermal correction to Gibbs energy | 0.434158 |
