| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@@H](O1)C)c2nnc(s2)[S-] |
| Molar mass | 230.04218 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01481 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.220177 |
| InChI | InChI=1/C8H13N3OS2/c1-5-3-11(4-6(2)12-5)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)/t5-,6+/f/h13H |
| Number of occupied orbitals | 61 |
| Energy at 0K | -1342.940783 |
| Input SMILES | C[C@@H]1O[C@H](C)CN(C1)c1nnc(s1)[S-] |
| Number of orbitals | 242 |
| Number of virtual orbitals | 181 |
| Standard InChI | InChI=1S/C8H13N3OS2/c1-5-3-11(4-6(2)12-5)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)/t5-,6+ |
| Total Energy | -1342.928019 |
| Entropy | 1.814489D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1342.927075 |
| Standard InChI Key | InChIKey=KRYQOLJWSLJRNP-OLQVQODUSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@@H](C)O1)C2=N[N][C](S)S2 |
| SMILES | C[C@@H]1O[C@H](C)CN(C1)C1=N[N][C](S)S1 |
| Gibbs energy | -1342.981174 |
| Thermal correction to Energy | 0.23294 |
| Thermal correction to Enthalpy | 0.233884 |
| Thermal correction to Gibbs energy | 0.179785 |
