| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C[C@@H](C[NH+](C1)Cc2c(snn2)Cl)O |
| Molar mass | 234.04679 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.48095 |
| Number of basis functions | 244 |
| Zero Point Vibrational Energy | 0.238638 |
| InChI | InChI=1/C8H13ClN3OS/c9-8-7(10-11-14-8)5-12-3-1-2-6(13)4-12/h6,12-13H,1-5H2/t6-/m0/s1 |
| Number of occupied orbitals | 61 |
| Energy at 0K | -1405.196296 |
| Input SMILES | O[C@H]1CCC[NH+](C1)Cc1nnsc1Cl |
| Number of orbitals | 244 |
| Number of virtual orbitals | 183 |
| Standard InChI | InChI=1S/C8H13ClN3OS/c9-8-7(10-11-14-8)5-12-3-1-2-6(13)4-12/h6,12-13H,1-5H2/t6-/m0/s1 |
| Total Energy | -1405.1838 |
| Entropy | 1.821164D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1405.182856 |
| Standard InChI Key | InChIKey=KLXLKDUNKCYGEL-LURJTMIESA-N |
| Final Isomeric SMILES | O[C@H]1CCC[NH](C[C]2N=NS[C]2Cl)C1 |
| SMILES | O[C@H]1CCC[NH](C1)C[C]1[N]=NS[C]1Cl |
| Gibbs energy | -1405.237154 |
| Thermal correction to Energy | 0.251134 |
| Thermal correction to Enthalpy | 0.252078 |
| Thermal correction to Gibbs energy | 0.19778 |
