| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCN(C1)C(=O)CSC(=[NH2+])N |
| Molar mass | 216.11706 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30815 |
| Number of basis functions | 250 |
| Zero Point Vibrational Energy | 0.299943 |
| InChI | InChI=1/C9H18N3OS/c1-7-3-2-4-12(5-7)8(13)6-14-9(10)11/h7H,2-6,10-11H2,1H3/t7-/m1/s1 |
| Number of occupied orbitals | 58 |
| Energy at 0K | -986.534515 |
| Input SMILES | C[C@@H]1CCCN(C1)C(=O)CSC(=[NH2+])N |
| Number of orbitals | 250 |
| Number of virtual orbitals | 192 |
| Standard InChI | InChI=1S/C9H18N3OS/c1-7-3-2-4-12(5-7)8(13)6-14-9(10)11/h7H,2-6,10-11H2,1H3/t7-/m1/s1 |
| Total Energy | -986.519849 |
| Entropy | 1.988596D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -986.518905 |
| Standard InChI Key | InChIKey=GKBJJXRRIOWPII-SSDOTTSWSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCN(C1)C(=O)CS[C](N)N |
| SMILES | C[C@@H]1CCC[N]([C](=O)CS[C]([NH2])[NH2])C1 |
| Gibbs energy | -986.578195 |
| Thermal correction to Energy | 0.314609 |
| Thermal correction to Enthalpy | 0.315554 |
| Thermal correction to Gibbs energy | 0.256263 |
