| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@@H](CC)NS(=O)(=O)c1cc(cnc1NC)Br |
| Molar mass | 349.04596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00828 |
| Number of basis functions | 344 |
| Zero Point Vibrational Energy | 0.345538 |
| InChI | InChI=1/C12H20BrN3O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(13)8-15-12(11)14-3/h7-8,10H,4-6H2,1-3H3,(H,14,15)(H,16,17,18)/t10-/m1/s1/f/h14,16H |
| Number of occupied orbitals | 90 |
| Energy at 0K | -3746.119858 |
| Input SMILES | CCC[C@H](NS(=O)(=O)c1cc(Br)cnc1NC)CC |
| Number of orbitals | 344 |
| Number of virtual orbitals | 254 |
| Standard InChI | InChI=1S/C12H20BrN3O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(13)8-15-12(11)14-3/h7-8,10H,4-6H2,1-3H3,(H,14,15)(H,16,17,18)/t10-/m1/s1 |
| Total Energy | -3746.099544 |
| Entropy | 2.443502D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3746.0986 |
| Standard InChI Key | InChIKey=WUIRXRUNEJOADH-SNVBAGLBSA-N |
| Final Isomeric SMILES | CCC[C@@H](CC)N[S]([O])(=O)[C]1[CH][C](Br)[CH][N][C]1NC |
| SMILES | CCC[C@H](N[S@]([O])(=O)[C]1[CH][C]([CH][N][C]1[NH]C)Br)CC |
| Gibbs energy | -3746.171453 |
| Thermal correction to Energy | 0.365852 |
| Thermal correction to Enthalpy | 0.366796 |
| Thermal correction to Gibbs energy | 0.293943 |
