| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C21NC(=N)C=C1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65155 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.193253 |
| InChI | InChI=1/C8H16N4/c1-4-10-6-7(11-4)8(6)3-2-5(9)12-8/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6-,7+,8-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.300697 |
| Input SMILES | CC1=NC2C(N1)C21NC(=N)C=C1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-10-6-7(11-4)8(6)3-2-5(9)12-8/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6-,7+,8-/m1/s1 |
| Total Energy | -526.291369 |
| Entropy | 1.514037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.290425 |
| Standard InChI Key | InChIKey=ZDRVXXJOUCEGED-UIAUGNHASA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H]2[C@@H](N1)[C@]23CC[C@H](N)N3 |
| SMILES | N[C@H]1CC[C@@]2(N1)[C@H]1[C@@H]2N[C@@H](N1)C |
| Gibbs energy | -526.335566 |
| Thermal correction to Energy | 0.202581 |
| Thermal correction to Enthalpy | 0.203525 |
| Thermal correction to Gibbs energy | 0.158384 |
