| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(O[C@@H]([C@](O1)(C(=O)OC(C)(C)C)[C@@](CBr)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)C |
| Molar mass | 524.16209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.80015 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.623942 |
| InChI | InChI=1/C22H37BrO9/c1-17(2,3)29-14(24)13-22(32-20(10,11)28-13,16(26)31-19(7,8)9)21(27,12-23)15(25)30-18(4,5)6/h13,27H,12H2,1-11H3/t13-,21-,22+/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -4097.718232 |
| Input SMILES | BrC[C@]([C@@]1(OC(O[C@@H]1C(=O)OC(C)(C)C)(C)C)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O |
| Number of orbitals | 569 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C22H37BrO9/c1-17(2,3)29-14(24)13-22(32-20(10,11)28-13,16(26)31-19(7,8)9)21(27,12-23)15(25)30-18(4,5)6/h13,27H,12H2,1-11H3/t13-,21-,22+/m1/s1 |
| Total Energy | -4097.682919 |
| Entropy | 3.468959D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4097.681975 |
| Standard InChI Key | InChIKey=CHIWJNMHYYUWKZ-DZKUTHLPSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)[C@H]1OC(C)(C)O[C@@]1(C(=O)OC(C)(C)C)[C@@](O)(CBr)C(=O)OC(C)(C)C |
| SMILES | BrC[C@]([C@@]1(OC(O[C@@H]1C(=O)OC(C)(C)C)(C)C)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O |
| Gibbs energy | -4097.785402 |
| Thermal correction to Energy | 0.659255 |
| Thermal correction to Enthalpy | 0.6602 |
| Thermal correction to Gibbs energy | 0.556772 |
