| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl |
| Molar mass | 418.06129 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.91983 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.376341 |
| InChI | InChI=1/C21H18Cl2NO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2078.235375 |
| Input SMILES | COCCCN1[C@H](c2ccc(cc2)Cl)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)Cl |
| Number of orbitals | 464 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C21H18Cl2NO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1 |
| Total Energy | -2078.210589 |
| Entropy | 2.860205D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2078.209645 |
| Standard InChI Key | InChIKey=JTURVGWIDORWAB-GOSISDBHSA-N |
| Final Isomeric SMILES | COCCCN1[C@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C](C(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)C1=O |
| SMILES | COCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)Cl)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2078.294922 |
| Thermal correction to Energy | 0.401127 |
| Thermal correction to Enthalpy | 0.402072 |
| Thermal correction to Gibbs energy | 0.316794 |
