| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C2=NNCC2C2=CNN=C12 |
| Molar mass | 160.0749 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26624 |
| Number of basis functions | 196 |
| Zero Point Vibrational Energy | 0.171392 |
| InChI | InChI=1/C8H16N4/c1-4-7-5(2-9-11-7)6-3-10-12-8(4)6/h4-12H,2-3H2,1H3/t4-,5-,6-,7+,8-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -525.115436 |
| Input SMILES | C=C1C2=NNCC2C2=CNN=C12 |
| Number of orbitals | 196 |
| Number of virtual orbitals | 154 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-7-5(2-9-11-7)6-3-10-12-8(4)6/h4-12H,2-3H2,1H3/t4-,5-,6-,7+,8-/m0/s1 |
| Total Energy | -525.107407 |
| Entropy | 1.419319D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -525.106463 |
| Standard InChI Key | InChIKey=SLBBASROJXDDLI-ZXVYDBTHSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H]2NNC[C@H]2[C@@H]3CNN[C@H]13 |
| SMILES | C[C@@H]1[C@@H]2NNC[C@H]2[C@H]2[C@@H]1NNC2 |
| Gibbs energy | -525.14878 |
| Thermal correction to Energy | 0.179421 |
| Thermal correction to Enthalpy | 0.180365 |
| Thermal correction to Gibbs energy | 0.138048 |
