| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1OC[C@@H](CS(=O)(=O)[O-])O)OC[C@@H](CS(=O)(=O)[O-])O |
| Molar mass | 384.01849 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45835 |
| Number of basis functions | 400 |
| Zero Point Vibrational Energy | 0.321926 |
| InChI | InChI=1/C12H16O10S2/c13-9(7-23(15,16)17)5-21-11-1-2-12(4-3-11)22-6-10(14)8-24(18,19)20/h1-4,9-10,13-14H,5-8H2/t9-,10-/m0/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -2006.985094 |
| Input SMILES | O[C@H](CS(=O)(=O)[O-])COc1ccc(cc1)OC[C@@H](CS(=O)(=O)[O-])O |
| Number of orbitals | 400 |
| Number of virtual orbitals | 299 |
| Standard InChI | InChI=1S/C12H16O10S2/c13-9(7-23(15,16)17)5-21-11-1-2-12(4-3-11)22-6-10(14)8-24(18,19)20/h1-4,9-10,13-14H,5-8H2/t9-,10-/m0/s1 |
| Total Energy | -2006.963171 |
| Entropy | 2.664397D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2006.962227 |
| Standard InChI Key | InChIKey=MZBXPDCVLBCIOM-UWVGGRQHSA-N |
| Final Isomeric SMILES | [O][S]([O])([O])C[C@@H](O)CO[C]1[CH][CH][C]([CH][CH]1)OC[C@H](O)C[S]([O])([O])[O] |
| SMILES | [O][S]([O])([O])C[C@H](CO[C]1[CH][CH][C]([CH][CH]1)OC[C@@H](C[S]([O])([O])[O])O)O |
| Gibbs energy | -2007.041666 |
| Thermal correction to Energy | 0.34385 |
| Thermal correction to Enthalpy | 0.344794 |
| Thermal correction to Gibbs energy | 0.265354 |
