| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(s1)Cl)NS(=O)(=O)C[C@@H]2CCCC[NH2+]2 |
| Molar mass | 323.06547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91169 |
| Number of basis functions | 337 |
| Zero Point Vibrational Energy | 0.350552 |
| InChI | InChI=1/C12H20ClN2O2S2/c1-9(11-5-6-12(13)18-11)15-19(16,17)8-10-4-2-3-7-14-10/h5-6,9-10,15H,2-4,7-8,14H2,1H3/t9-,10+/m1/s1 |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1978.553234 |
| Input SMILES | Clc1ccc(s1)[C@H](NS(=O)(=O)C[C@@H]1CCCC[NH2+]1)C |
| Number of orbitals | 337 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C12H20ClN2O2S2/c1-9(11-5-6-12(13)18-11)15-19(16,17)8-10-4-2-3-7-14-10/h5-6,9-10,15H,2-4,7-8,14H2,1H3/t9-,10+/m1/s1 |
| Total Energy | -1978.534974 |
| Entropy | 2.296797D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.53403 |
| Standard InChI Key | InChIKey=ISETVGJHOHVZHC-ZJUUUORDSA-N |
| Final Isomeric SMILES | C[C@@H](N[S]([O])(=O)C[C@@H]1CCCC[NH2]1)c2sc(Cl)cc2 |
| SMILES | C[C@H](C1=[CH][CH]=C(S1)Cl)N[S@]([O])(=O)C[C@@H]1CCCC[NH2]1 |
| Gibbs energy | -1978.602509 |
| Thermal correction to Energy | 0.368811 |
| Thermal correction to Enthalpy | 0.369756 |
| Thermal correction to Gibbs energy | 0.301277 |
