| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCC(C1)c2c([nH]c(=S)nn2)[O-] |
| Molar mass | 196.05446 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.38841 |
| Number of basis functions | 219 |
| Zero Point Vibrational Energy | 0.194777 |
| InChI | InChI=1/C8H11N3OS/c12-7-6(5-3-1-2-4-5)10-11-8(13)9-7/h5H,1-4H2,(H2,9,11,12,13)/f/h9,13H |
| Number of occupied orbitals | 52 |
| Energy at 0K | -944.32914 |
| Input SMILES | S=c1nnc(c([nH]1)[O-])C1CCCC1 |
| Number of orbitals | 219 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C8H11N3OS/c12-7-6(5-3-1-2-4-5)10-11-8(13)9-7/h5H,1-4H2,(H2,9,11,12,13) |
| Total Energy | -944.318323 |
| Entropy | 1.700989D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -944.317379 |
| Standard InChI Key | InChIKey=KJDIICUPWKWNQE-UHFFFAOYSA-N |
| Final Isomeric SMILES | S[C]1[N]N=C(C2CCCC2)C(=O)N1 |
| SMILES | O=C1N[C](S)[N][N]=C1C1CCCC1 |
| Gibbs energy | -944.368094 |
| Thermal correction to Energy | 0.205594 |
| Thermal correction to Enthalpy | 0.206538 |
| Thermal correction to Gibbs energy | 0.155823 |
