| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] |
| Molar mass | 214.0174 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5974 |
| Number of basis functions | 230 |
| Zero Point Vibrational Energy | 0.169444 |
| InChI | InChI=1/C8H8NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H2,9,12,13)/f/h9H2 |
| Number of occupied orbitals | 56 |
| Energy at 0K | -1058.825428 |
| Input SMILES | Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] |
| Number of orbitals | 230 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C8H8NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H2,9,12,13) |
| Total Energy | -1058.812687 |
| Entropy | 1.835720D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1058.811743 |
| Standard InChI Key | InChIKey=YPCYRLJRHMCDGG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C]([CH]1)[S](N)(=O)=O)[C](=O)=O |
| SMILES | C[C]1[CH][C]([CH][C]([CH]1)S(=O)(=O)N)[C](=O)=O |
| Gibbs energy | -1058.866475 |
| Thermal correction to Energy | 0.182186 |
| Thermal correction to Enthalpy | 0.18313 |
| Thermal correction to Gibbs energy | 0.128398 |
