| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(c(cc(c1NS(=O)(=O)CC(=O)[O-])F)F)C(=O)[O-] |
| Molar mass | 292.98057 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30081 |
| Number of basis functions | 299 |
| Zero Point Vibrational Energy | 0.155272 |
| InChI | InChI=1/C9H5F2NO6S/c10-5-2-6(11)7(1-4(5)9(15)16)12-19(17,18)3-8(13)14/h1-2,12H,3H2 |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1443.512958 |
| Input SMILES | [O-]C(=O)CS(=O)(=O)Nc1cc(C(=O)[O-])c(cc1F)F |
| Number of orbitals | 299 |
| Number of virtual orbitals | 224 |
| Standard InChI | InChI=1S/C9H5F2NO6S/c10-5-2-6(11)7(1-4(5)9(15)16)12-19(17,18)3-8(13)14/h1-2,12H,3H2 |
| Total Energy | -1443.496734 |
| Entropy | 2.159483D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1443.49579 |
| Standard InChI Key | InChIKey=RWMVRPKAGJENEA-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)C[S](=O)(=O)N[C]1[CH][C]([C](F)[CH][C]1F)[C](=O)=O |
| SMILES | O=[C]([O])CS(=O)(=O)N[C]1[CH][C]([C]([CH][C]1F)F)[C](=O)=O |
| Gibbs energy | -1443.560175 |
| Thermal correction to Energy | 0.171496 |
| Thermal correction to Enthalpy | 0.172441 |
| Thermal correction to Gibbs energy | 0.108056 |
