| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@H](C[C@H]1CCS(=O)(=O)C1)Br |
| Molar mass | 282.02891 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.02165 |
| Number of basis functions | 267 |
| Zero Point Vibrational Energy | 0.304504 |
| InChI | InChI=1/C10H19BrO2S/c1-10(2,3)9(11)6-8-4-5-14(12,13)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -3506.507007 |
| Input SMILES | Br[C@H](C(C)(C)C)C[C@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 267 |
| Number of virtual orbitals | 194 |
| Standard InChI | InChI=1S/C10H19BrO2S/c1-10(2,3)9(11)6-8-4-5-14(12,13)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1 |
| Total Energy | -3506.491925 |
| Entropy | 2.038236D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3506.490981 |
| Standard InChI Key | InChIKey=IGHKOTZSLQDSCW-BDAKNGLRSA-N |
| Final Isomeric SMILES | CC(C)(C)[C@@H](Br)C[C@H]1CC[S](=O)(=O)C1 |
| SMILES | Br[C@H](C(C)(C)C)C[C@H]1CCS(=O)(=O)C1 |
| Gibbs energy | -3506.551751 |
| Thermal correction to Energy | 0.319587 |
| Thermal correction to Enthalpy | 0.320531 |
| Thermal correction to Gibbs energy | 0.259761 |
