| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[C@@H](N1c2nnc(s2)N)C |
| Molar mass | 212.10957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.12966 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.274978 |
| InChI | InChI=1/C9H16N4S/c1-6-4-3-5-7(2)13(6)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3,(H2,10,11)/t6-,7+/f/h10H2 |
| Number of occupied orbitals | 57 |
| Energy at 0K | -965.12342 |
| Input SMILES | C[C@@H]1CCC[C@@H](N1c1nnc(s1)N)C |
| Number of orbitals | 246 |
| Number of virtual orbitals | 189 |
| Standard InChI | InChI=1S/C9H16N4S/c1-6-4-3-5-7(2)13(6)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3,(H2,10,11)/t6-,7+ |
| Total Energy | -965.110498 |
| Entropy | 1.788026D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -965.109553 |
| Standard InChI Key | InChIKey=DJQXUFKAVNHPLD-KNVOCYPGSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H](C)N1c2sc(N)nn2 |
| SMILES | C[C@@H]1CCC[C@@H](N1c1nnc(s1)N)C |
| Gibbs energy | -965.162863 |
| Thermal correction to Energy | 0.287901 |
| Thermal correction to Enthalpy | 0.288845 |
| Thermal correction to Gibbs energy | 0.235536 |
