| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CNS(=O)(=O)c1cc(cc(c1Br)N)Cl)[NH+](C)C |
| Molar mass | 369.99916 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88474 |
| Number of basis functions | 344 |
| Zero Point Vibrational Energy | 0.322604 |
| InChI | InChI=1/C11H18BrClN3O2S/c1-7(16(2)3)6-15-19(17,18)10-5-8(13)4-9(14)11(10)12/h4-5,7,15-16H,6,14H2,1-3H3/t7-/m0/s1 |
| Number of occupied orbitals | 94 |
| Energy at 0K | -4166.362989 |
| Input SMILES | C[NH+]([C@H](CNS(=O)(=O)c1cc(Cl)cc(c1Br)N)C)C |
| Number of orbitals | 344 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C11H18BrClN3O2S/c1-7(16(2)3)6-15-19(17,18)10-5-8(13)4-9(14)11(10)12/h4-5,7,15-16H,6,14H2,1-3H3/t7-/m0/s1 |
| Total Energy | -4166.343483 |
| Entropy | 2.335301D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4166.342539 |
| Standard InChI Key | InChIKey=FYPMYHKTGXCAFZ-ZETCQYMHSA-N |
| Final Isomeric SMILES | C[C@@H](CN[S](=O)(=O)[C]1[CH][C](Cl)[CH][C](N)[C]1Br)[NH](C)C |
| SMILES | C[NH]([C@H](CNS(=O)(=O)[C]1[CH][C]([CH][C]([C]1Br)N)Cl)C)C |
| Gibbs energy | -4166.412166 |
| Thermal correction to Energy | 0.34211 |
| Thermal correction to Enthalpy | 0.343054 |
| Thermal correction to Gibbs energy | 0.273427 |
