| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1=CC=C(N1)C=NN2 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44718 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.19668 |
| InChI | InChI=1/C8H16N4/c1-2-8-10-6(1)3-9-11-7-4-12(8)5-7/h6-11H,1-5H2/t6-,8-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.136339 |
| Input SMILES | C1C2CN1C1=CC=C(N1)C=NN2 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-2-8-10-6(1)3-9-11-7-4-12(8)5-7/h6-11H,1-5H2/t6-,8-/m0/s1 |
| Total Energy | -526.128471 |
| Entropy | 1.398692D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.127527 |
| Standard InChI Key | InChIKey=SATGHKSMXFKUIS-XPUUQOCRSA-N |
| Final Isomeric SMILES | C1C[C@H]2N[C@@H]1CNNC3CN2C3 |
| SMILES | N1C[C@@H]2CC[C@@H](N2)[N@]2C[C@@H](N1)C2 |
| Gibbs energy | -526.169229 |
| Thermal correction to Energy | 0.204548 |
| Thermal correction to Enthalpy | 0.205492 |
| Thermal correction to Gibbs energy | 0.16379 |
