| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1NC(=N)C2C3CN3C3C2C13 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.81428 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.207902 |
| InChI | InChI=1/C9H15N3/c1-3-5-7-6(9(10)11-3)4-2-12(4)8(5)7/h3-9,11H,2,10H2,1H3/t3-,4+,5-,6-,7-,8-,9+,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.236132 |
| Input SMILES | C=C1NC(=N)C2C3CN3C3C2C13 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H15N3/c1-3-5-7-6(9(10)11-3)4-2-12(4)8(5)7/h3-9,11H,2,10H2,1H3/t3-,4+,5-,6-,7-,8-,9+,12+/m0/s1 |
| Total Energy | -510.227852 |
| Entropy | 1.431327D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.226908 |
| Standard InChI Key | InChIKey=KGUSLVNTVBGBTM-CPAUXPJBSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H](N)[C@H]2[C@H]3CN3[C@H]4[C@@H]1[C@@H]24 |
| SMILES | C[C@@H]1N[C@@H](N)[C@@H]2[C@@H]3[C@H]1[C@@H]3[N@]1[C@@H]2C1 |
| Gibbs energy | -510.269583 |
| Thermal correction to Energy | 0.216182 |
| Thermal correction to Enthalpy | 0.217126 |
| Thermal correction to Gibbs energy | 0.174451 |
