| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2=CC(=N)N(N)C2=C1C |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77044 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.191437 |
| InChI | InChI=1/C8H18N4/c1-4-5(2)11-6-3-7(9)12(10)8(4)6/h4-8,11H,3,9-10H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.292823 |
| Input SMILES | CC1=NC2=CC(=N)N(N)C2=C1C |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-4-5(2)11-6-3-7(9)12(10)8(4)6/h4-8,11H,3,9-10H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 |
| Total Energy | -526.282013 |
| Entropy | 1.632903D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.281069 |
| Standard InChI Key | InChIKey=IPDHXIMIJVEXPV-PVFLNQBWSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H]2C[C@H](N)N(N)[C@H]2[C@@H]1C |
| SMILES | C[C@H]1N[C@H]2[C@H]([C@@H]1C)N([C@H](C2)N)N |
| Gibbs energy | -526.329754 |
| Thermal correction to Energy | 0.202247 |
| Thermal correction to Enthalpy | 0.203191 |
| Thermal correction to Gibbs energy | 0.154505 |
