| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1NC(=N)C2C3CN3C(=N)C12 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.99769 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.194348 |
| InChI | InChI=1/C8H16N4/c1-3-5-6(7(9)11-3)4-2-12(4)8(5)10/h3-8,11H,2,9-10H2,1H3/t3-,4+,5-,6-,7+,8-,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.293559 |
| Input SMILES | C=C1NC(=N)C2C3CN3C(=N)C12 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-3-5-6(7(9)11-3)4-2-12(4)8(5)10/h3-8,11H,2,9-10H2,1H3/t3-,4+,5-,6-,7+,8-,12+/m0/s1 |
| Total Energy | -526.284616 |
| Entropy | 1.493678D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.283672 |
| Standard InChI Key | InChIKey=XQDKDCAOSJIUPT-XKJAGLSUSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H](N)[C@H]2[C@H]3CN3[C@H](N)[C@@H]12 |
| SMILES | C[C@@H]1N[C@H]([C@@H]2[C@H]1[C@@H](N)[N@]1[C@@H]2C1)N |
| Gibbs energy | -526.328206 |
| Thermal correction to Energy | 0.203292 |
| Thermal correction to Enthalpy | 0.204236 |
| Thermal correction to Gibbs energy | 0.159701 |
