| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(c(cc(c1Cl)Cl)C(=O)[O-])C(=O)[O-] |
| Molar mass | 231.93301 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82271 |
| Number of basis functions | 222 |
| Zero Point Vibrational Energy | 0.091907 |
| InChI | InChI=1/C8H2Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H |
| Number of occupied orbitals | 59 |
| Energy at 0K | -1522.402716 |
| Input SMILES | [O-]C(=O)c1cc(Cl)c(cc1C(=O)[O-])Cl |
| Number of orbitals | 222 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H2Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H |
| Total Energy | -1522.39114 |
| Entropy | 1.758813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.390196 |
| Standard InChI Key | InChIKey=ZPHLUPQIZPMCTQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)[C]1[CH][C](Cl)[C](Cl)[CH][C]1C([O])=O |
| SMILES | O=[C]([O])[C]1[CH][C]([C]([CH][C]1[C]([O])=O)Cl)Cl |
| Gibbs energy | -1522.442635 |
| Thermal correction to Energy | 0.103483 |
| Thermal correction to Enthalpy | 0.104428 |
| Thermal correction to Gibbs energy | 0.051988 |
