| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CSc1nccc(n1)[O-])C(=[NH2+])N |
| Molar mass | 212.07318 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56283 |
| Number of basis functions | 238 |
| Zero Point Vibrational Energy | 0.224306 |
| InChI | InChI=1/C8H12N4OS/c1-5(7(9)10)4-14-8-11-3-2-6(13)12-8/h2-3,5H,4,9-10H2,1H3/t5-/m1/s1 |
| Number of occupied orbitals | 56 |
| Energy at 0K | -999.861141 |
| Input SMILES | [O-]c1ccnc(n1)SC[C@H](C(=[NH2+])N)C |
| Number of orbitals | 238 |
| Number of virtual orbitals | 182 |
| Standard InChI | InChI=1S/C8H12N4OS/c1-5(7(9)10)4-14-8-11-3-2-6(13)12-8/h2-3,5H,4,9-10H2,1H3/t5-/m1/s1 |
| Total Energy | -999.848362 |
| Entropy | 1.790508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -999.847418 |
| Standard InChI Key | InChIKey=SRNSBZHBCXFETE-RXMQYKEDSA-N |
| Final Isomeric SMILES | C[C@H](CS[C]1[N]C=CC(=O)[N]1)[C](N)N |
| SMILES | C[C@@H]([C]([NH2])[NH2])CS[C]1[N][CH]=[CH][C](=O)[N]1 |
| Gibbs energy | -999.900802 |
| Thermal correction to Energy | 0.237084 |
| Thermal correction to Enthalpy | 0.238028 |
| Thermal correction to Gibbs energy | 0.184644 |
