| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/C=N/Nc2ccc(cc2)C(=O)N/N=C/c3ccc(cc3)OCC(=O)[O-])OCC(=O)[O-] |
| Molar mass | 488.1332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7767 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.450492 |
| InChI | InChI=1/C25H20N4O7/c30-23(31)15-35-21-9-1-17(2-10-21)13-26-28-20-7-5-19(6-8-20)25(34)29-27-14-18-3-11-22(12-4-18)36-16-24(32)33/h1-14,28H,15-16H2,(H,29,34)/b26-13+,27-14+/f/h29H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1699.705264 |
| Input SMILES | [O-]C(=O)COc1ccc(cc1)/C=N/Nc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)OCC(=O)[O-] |
| Number of orbitals | 580 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C25H20N4O7/c30-23(31)15-35-21-9-1-17(2-10-21)13-26-28-20-7-5-19(6-8-20)25(34)29-27-14-18-3-11-22(12-4-18)36-16-24(32)33/h1-14,28H,15-16H2,(H,29,34)/b26-13+,27-14+ |
| Total Energy | -1699.674442 |
| Entropy | 3.445581D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1699.673498 |
| Standard InChI Key | InChIKey=YSFKYLLYBWPPOZ-BMNRKXRESA-N |
| Final Isomeric SMILES | [O]C(=O)CO[C]1[CH][CH][C]([CH][CH]1)\C=N\N[C]2[CH][CH][C]([CH][CH]2)C(=O)N\N=C\[C]3[CH][CH][C]([CH][CH]3)OCC([O])=O |
| SMILES | O=[C]([O])CO[C]1[CH][CH][C]([CH][CH]1)/C=N/N[C]1[CH][CH][C]([CH][CH]1)C(=O)N/N=C/[C]1[CH][CH][C]([CH][CH]1)OC[C]([O])=O |
| Gibbs energy | -1699.776228 |
| Thermal correction to Energy | 0.481314 |
| Thermal correction to Enthalpy | 0.482258 |
| Thermal correction to Gibbs energy | 0.379529 |
