| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1cc(ccc1Cl)c2ccc(o2)/C=C/3\C(=NC(=O)N(C3=O)CCc4ccccc4)[O-] |
| Molar mass | 505.11664 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.28227 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.477768 |
| InChI | InChI=1/C27H22ClN2O6/c1-2-14-35-26(33)20-15-18(8-10-22(20)28)23-11-9-19(36-23)16-21-24(31)29-27(34)30(25(21)32)13-12-17-6-4-3-5-7-17/h3-11,15-16H,2,12-14H2,1H3/b21-16+ |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2052.434497 |
| Input SMILES | CCCOC(=O)c1cc(ccc1Cl)c1ccc(o1)/C=C/1\C(=NC(=O)N(C1=O)CCc1ccccc1)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C27H22ClN2O6/c1-2-14-35-26(33)20-15-18(8-10-22(20)28)23-11-9-19(36-23)16-21-24(31)29-27(34)30(25(21)32)13-12-17-6-4-3-5-7-17/h3-11,15-16H,2,12-14H2,1H3/b21-16+ |
| Total Energy | -2052.404284 |
| Entropy | 3.328358D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2052.403339 |
| Standard InChI Key | InChIKey=SGBKLCCQFJQKQW-LTGZKZEYSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[CH][C]([CH][CH][C]1Cl)c2oc(cc2)\C=C3/C(=O)[N]C(=O)N(CC[C]4[CH][CH][CH][CH][CH]4)C3=O |
| SMILES | CCCOC(=O)[C]1[CH][C]([CH][CH][C]1Cl)C1=[CH][CH]=C(O1)/C=C/1\[C](=O)[N][C](=O)N(C1=O)CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2052.502574 |
| Thermal correction to Energy | 0.507981 |
| Thermal correction to Enthalpy | 0.508925 |
| Thermal correction to Gibbs energy | 0.40969 |
