| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H](C(=O)[O-])NC(=O)/C(=C/c2ccc(cc2)Cl)/NC(=O)c3ccccc3 |
| Molar mass | 447.11116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40827 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.431913 |
| InChI | InChI=1/C25H20ClN2O4/c26-20-13-11-18(12-14-20)15-21(27-23(29)19-9-5-2-6-10-19)24(30)28-22(25(31)32)16-17-7-3-1-4-8-17/h1-15,22H,16H2,(H,27,29)(H,28,30)/b21-15-/t22-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1825.846445 |
| Input SMILES | Clc1ccc(cc1)/C=C(/C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)\NC(=O)c1ccccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H20ClN2O4/c26-20-13-11-18(12-14-20)15-21(27-23(29)19-9-5-2-6-10-19)24(30)28-22(25(31)32)16-17-7-3-1-4-8-17/h1-15,22H,16H2,(H,27,29)(H,28,30)/b21-15-/t22-/m0/s1 |
| Total Energy | -1825.820101 |
| Entropy | 3.051149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1825.819157 |
| Standard InChI Key | InChIKey=PRYXYOJNAFVDBK-GYZZIOIESA-N |
| Final Isomeric SMILES | [O][C]([O])[C@H](C[C]1[CH][CH][CH][CH][CH]1)NC(=O)/C(NC(=O)[C]2[CH][CH][CH][CH][CH]2)=C/[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)/C=C(/[C]([NH][C@H]([C]([O])[O])C[C]1[CH][CH][CH][CH][CH]1)=O)\NC(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1825.910127 |
| Thermal correction to Energy | 0.458257 |
| Thermal correction to Enthalpy | 0.459201 |
| Thermal correction to Gibbs energy | 0.368231 |
