| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1=C2N2C=CNC2=N1 |
| Molar mass | 160.0749 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.18217 |
| Number of basis functions | 196 |
| Zero Point Vibrational Energy | 0.171187 |
| InChI | InChI=1/C8H14N4/c1-2-12-6-5-3-11(4-5)7(6)10-8(12)9-1/h5-10H,1-4H2/t6-,7+,8-/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -525.063983 |
| Input SMILES | C1C2CN1C1=C2N2C=CNC2=N1 |
| Number of orbitals | 196 |
| Number of virtual orbitals | 154 |
| Standard InChI | InChI=1S/C8H14N4/c1-2-12-6-5-3-11(4-5)7(6)10-8(12)9-1/h5-10H,1-4H2/t6-,7+,8-/m1/s1 |
| Total Energy | -525.057158 |
| Entropy | 1.334865D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -525.056214 |
| Standard InChI Key | InChIKey=GFPTYLCLVGDBTF-GJMOJQLCSA-N |
| Final Isomeric SMILES | C1CN2[C@H](N1)N[C@@H]3[C@H]2C4CN3C4 |
| SMILES | C1C[N@@]2[C@H](N1)N[C@@H]1[C@H]2[C@@H]2C[N@]1C2 |
| Gibbs energy | -525.096013 |
| Thermal correction to Energy | 0.178012 |
| Thermal correction to Enthalpy | 0.178956 |
| Thermal correction to Gibbs energy | 0.139156 |
