| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C)N2C=NC(=N)CC2=N1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07603 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.192288 |
| InChI | InChI=1/C8H18N4/c1-5-6(2)12-4-10-7(9)3-8(12)11-5/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7+,8-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.363175 |
| Input SMILES | CC1=C(C)N2C=NC(=N)CC2=N1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-6(2)12-4-10-7(9)3-8(12)11-5/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7+,8-/m0/s1 |
| Total Energy | -526.353861 |
| Entropy | 1.510079D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -526.352917 |
| Standard InChI Key | InChIKey=RRUCBPHFRVHBSN-HSNKUXOKSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H]2C[C@H](N)NCN2[C@H]1C |
| SMILES | N[C@@H]1NC[N@@]2[C@@H](C1)N[C@H]([C@@H]2C)C |
| Gibbs energy | -526.39794 |
| Thermal correction to Energy | 0.201603 |
| Thermal correction to Enthalpy | 0.202547 |
| Thermal correction to Gibbs energy | 0.157524 |
