| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1=CN3N=CC=C3N21 |
| Molar mass | 160.0749 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.54408 |
| Number of basis functions | 196 |
| Zero Point Vibrational Energy | 0.171511 |
| InChI | InChI=1/C8H14N4/c1-2-9-11-5-8-10-3-6(4-10)12(8)7(1)11/h6-9H,1-5H2/t7-,8+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -525.063252 |
| Input SMILES | C1C2CN1C1=CN3N=CC=C3N21 |
| Number of orbitals | 196 |
| Number of virtual orbitals | 154 |
| Standard InChI | InChI=1S/C8H14N4/c1-2-9-11-5-8-10-3-6(4-10)12(8)7(1)11/h6-9H,1-5H2/t7-,8+/m0/s1 |
| Total Energy | -525.056872 |
| Entropy | 1.305450D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -525.055928 |
| Standard InChI Key | InChIKey=WZUJTMJPVPZNKQ-JGVFFNPUSA-N |
| Final Isomeric SMILES | C1C[C@H]2N(C[C@@H]3N4CC(C4)N23)N1 |
| SMILES | C1N[N@@]2[C@H](C1)[N@@]1[C@H](C2)[N@]2C[C@@H]1C2 |
| Gibbs energy | -525.09485 |
| Thermal correction to Energy | 0.177891 |
| Thermal correction to Enthalpy | 0.178835 |
| Thermal correction to Gibbs energy | 0.139913 |
