| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C[C@H](CN(C1)c2c(nsn2)Cl)CO |
| Molar mass | 233.03896 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74026 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.223102 |
| InChI | InChI=1/C8H12ClN3OS/c9-7-8(11-14-10-7)12-3-1-2-6(4-12)5-13/h6,13H,1-5H2/t6-/m1/s1 |
| Number of occupied orbitals | 61 |
| Energy at 0K | -1404.86594 |
| Input SMILES | OC[C@@H]1CCCN(C1)c1nsnc1Cl |
| Number of orbitals | 242 |
| Number of virtual orbitals | 181 |
| Standard InChI | InChI=1S/C8H12ClN3OS/c9-7-8(11-14-10-7)12-3-1-2-6(4-12)5-13/h6,13H,1-5H2/t6-/m1/s1 |
| Total Energy | -1404.853512 |
| Entropy | 1.793661D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1404.852567 |
| Standard InChI Key | InChIKey=CJJZWJBJWUTWPR-ZCFIWIBFSA-N |
| Final Isomeric SMILES | OC[C@@H]1CCCN(C1)c2nsnc2Cl |
| SMILES | OC[C@@H]1CCCN(C1)c1nsnc1Cl |
| Gibbs energy | -1404.906045 |
| Thermal correction to Energy | 0.235531 |
| Thermal correction to Enthalpy | 0.236475 |
| Thermal correction to Gibbs energy | 0.182998 |
