| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1Br)Br)S(=O)(=O)NC2CCCCCC2 |
| Molar mass | 408.93467 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86461 |
| Number of basis functions | 353 |
| Zero Point Vibrational Energy | 0.309489 |
| InChI | InChI=1/C13H17Br2NO2S/c14-10-7-8-13(12(15)9-10)19(17,18)16-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H,16,17,18)/f/h16H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -6243.258359 |
| Input SMILES | Brc1ccc(c(c1)Br)S(=O)(=O)NC1CCCCCC1 |
| Number of orbitals | 353 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C13H17Br2NO2S/c14-10-7-8-13(12(15)9-10)19(17,18)16-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H,16,17,18) |
| Total Energy | -6243.24056 |
| Entropy | 2.278585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -6243.239616 |
| Standard InChI Key | InChIKey=PBERNVYFSVDLDY-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S](=O)(NC1CCCCCC1)[C]2[CH][CH][C](Br)[CH][C]2Br |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)Br)[S@]([O])(=O)NC1CCCCCC1 |
| Gibbs energy | -6243.307552 |
| Thermal correction to Energy | 0.327288 |
| Thermal correction to Enthalpy | 0.328232 |
| Thermal correction to Gibbs energy | 0.260296 |
