| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC4(C)O[C@H]3[C@@H]2OC1(CCCC1)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)O4 |
| Molar mass | 365.11444 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 16.41051 |
| Number of basis functions | 410 |
| Zero Point Vibrational Energy | 0.418915 |
| InChI | InChI=1/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1/f/h15H2 |
| Number of occupied orbitals | 97 |
| Energy at 0K | -1593.909544 |
| Input SMILES | NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC1(O3)CCCC1 |
| Number of orbitals | 410 |
| Number of virtual orbitals | 313 |
| Standard InChI | InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1 |
| Total Energy | -1593.888219 |
| Entropy | 2.545598D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.887275 |
| Standard InChI Key | InChIKey=DVCYUHZQROTSDG-PUHVVEEASA-N |
| Final Isomeric SMILES | CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1 |
| SMILES | NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC1(O3)CCCC1 |
| Gibbs energy | -1593.963172 |
| Thermal correction to Energy | 0.44024 |
| Thermal correction to Enthalpy | 0.441184 |
| Thermal correction to Gibbs energy | 0.365287 |
