| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)[S-])O)C)O)F)C)F |
| Molar mass | 411.14416 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.73859 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.467739 |
| InChI | InChI=1/C21H26F2O4S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/t10-,12-,13+,15+,16+,18+,19+,20+,21+/m1/s1/f/h28H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1705.182342 |
| Input SMILES | O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@@H]1C[C@H]([C@]2(O)C(=O)[S-])C)C)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H26F2O4S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/t10-,12-,13+,15+,16+,18+,19+,20+,21+/m1/s1 |
| Total Energy | -1705.158604 |
| Entropy | 2.549723D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1705.15766 |
| Standard InChI Key | InChIKey=GLAJUXBOZSWZMM-UQQNBRRASA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)[C]([O])S |
| SMILES | O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@@H]1C[C@H]([C@]2(O)[C](S)[O])C)C)C |
| Gibbs energy | -1705.23368 |
| Thermal correction to Energy | 0.491476 |
| Thermal correction to Enthalpy | 0.49242 |
| Thermal correction to Gibbs energy | 0.4164 |
