| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O |
| Molar mass | 194.07904 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 16.24153 |
| Number of basis functions | 223 |
| Zero Point Vibrational Energy | 0.245517 |
| InChI | InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5-,6+,7+/m1/s1 |
| Number of occupied orbitals | 52 |
| Energy at 0K | -722.105857 |
| Input SMILES | CO[C@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 223 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5-,6+,7+/m1/s1 |
| Total Energy | -722.092971 |
| Entropy | 1.749354D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -722.092027 |
| Standard InChI Key | InChIKey=HOVAGTYPODGVJG-UOYQFSTFSA-N |
| Final Isomeric SMILES | CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CO[C@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1O)O)O |
| Gibbs energy | -722.144184 |
| Thermal correction to Energy | 0.258403 |
| Thermal correction to Enthalpy | 0.259347 |
| Thermal correction to Gibbs energy | 0.20719 |
