| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2C[C@H]([C@@H](C[C@@H]2Br)C(=O)[O-])C(=O)[O-] |
| Molar mass | 323.99972 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01698 |
| Number of basis functions | 326 |
| Zero Point Vibrational Energy | 0.264814 |
| InChI | InChI=1/C14H13BrO4/c15-12-7-11(14(18)19)10(13(16)17)6-9(12)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11+,12-/m0/s1 |
| Number of occupied orbitals | 83 |
| Energy at 0K | -3406.78322 |
| Input SMILES | Br[C@H]1C[C@@H](C(=O)[O-])[C@@H](C[C@H]1c1ccccc1)C(=O)[O-] |
| Number of orbitals | 326 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C14H13BrO4/c15-12-7-11(14(18)19)10(13(16)17)6-9(12)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11+,12-/m0/s1 |
| Total Energy | -3406.767286 |
| Entropy | 2.128593D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3406.766342 |
| Standard InChI Key | InChIKey=UDXRUFKOJVHQKV-QCNOEVLYSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@@H]1C[C@@H]([C]2[CH][CH][CH][CH][CH]2)[C@@H](Br)C[C@H]1C([O])=O |
| SMILES | Br[C@H]1C[C@@H]([C]([O])=O)[C@@H](C[C@H]1[C]1[CH][CH][CH][CH][CH]1)[C]([O])[O] |
| Gibbs energy | -3406.829806 |
| Thermal correction to Energy | 0.280747 |
| Thermal correction to Enthalpy | 0.281692 |
| Thermal correction to Gibbs energy | 0.218228 |
