| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[S+](C)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O |
| Molar mass | 225.07967 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.0026 |
| Number of basis functions | 248 |
| Zero Point Vibrational Energy | 0.282685 |
| InChI | InChI=1/C8H17O5S/c1-14(2)8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,3H2,1-2H3/t4-,5+,6+,7-,8-/m0/s1 |
| Number of occupied orbitals | 60 |
| Energy at 0K | -1084.10949 |
| Input SMILES | OC[C@@H]1O[C@@H]([S+](C)C)[C@H]([C@@H]([C@@H]1O)O)O |
| Number of orbitals | 248 |
| Number of virtual orbitals | 188 |
| Standard InChI | InChI=1S/C8H17O5S/c1-14(2)8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,3H2,1-2H3/t4-,5+,6+,7-,8-/m0/s1 |
| Total Energy | -1084.093939 |
| Entropy | 1.953580D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1084.092995 |
| Standard InChI Key | InChIKey=TUSZSVCWRIFVJM-SHGPDSBTSA-N |
| Final Isomeric SMILES | C[S](C)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | OC[C@@H]1O[C@@H](S(C)C)[C@H]([C@@H]([C@@H]1O)O)O |
| Gibbs energy | -1084.151241 |
| Thermal correction to Energy | 0.298236 |
| Thermal correction to Enthalpy | 0.29918 |
| Thermal correction to Gibbs energy | 0.240934 |
