| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(CC)(C(=S)N)NS(=O)(=O)c1ccccc1Br |
| Molar mass | 363.99148 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77372 |
| Number of basis functions | 342 |
| Zero Point Vibrational Energy | 0.306932 |
| InChI | InChI=1/C12H18BrN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,18H,3-4,14H2,1-2H3,(H,15,16,17)/f/h15H |
| Number of occupied orbitals | 93 |
| Energy at 0K | -4087.457629 |
| Input SMILES | CCC(C(=S)N)(NS(=O)(=O)c1ccccc1Br)CC |
| Number of orbitals | 342 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C12H18BrN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,18H,3-4,14H2,1-2H3,(H,15,16,17) |
| Total Energy | -4087.43881 |
| Entropy | 2.264062D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4087.437866 |
| Standard InChI Key | InChIKey=SCYZFHJVYJGHJP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC(CC)(N[S]([O])(=O)[C]1[CH][CH][CH][CH][C]1Br)[C](N)S |
| SMILES | CCC([C](S)[NH2])(N[S@@]([O])(=O)[C]1[CH][CH][CH][CH][C]1Br)CC |
| Gibbs energy | -4087.505369 |
| Thermal correction to Energy | 0.325751 |
| Thermal correction to Enthalpy | 0.326696 |
| Thermal correction to Gibbs energy | 0.259193 |
