| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1[nH]nc(n1)[C@@H](Cc2c[nH]cn2)[NH3+] |
| Molar mass | 193.12017 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.46871 |
| Number of basis functions | 236 |
| Zero Point Vibrational Energy | 0.247582 |
| InChI | InChI=1/C8H13N6/c1-5-12-8(14-13-5)7(9)2-6-3-10-4-11-6/h3-4,7H,2H2,1,9H3,(H,10,11)(H,12,13,14)/t7-/m1/s1/f/h10,13H |
| Number of occupied orbitals | 51 |
| Energy at 0K | -636.774831 |
| Input SMILES | Cc1[nH]nc(n1)[C@@H](Cc1c[nH]cn1)[NH3+] |
| Number of orbitals | 236 |
| Number of virtual orbitals | 185 |
| Standard InChI | InChI=1S/C8H13N6/c1-5-12-8(14-13-5)7(9)2-6-3-10-4-11-6/h3-4,7H,2H2,1,9H3,(H,10,11)(H,12,13,14)/t7-/m1/s1 |
| Total Energy | -636.762745 |
| Entropy | 1.806507D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -636.761801 |
| Standard InChI Key | InChIKey=AVENGZCDTHLXGV-SSDOTTSWSA-N |
| Final Isomeric SMILES | C[C]1[N][C]([N]N1)[C@H]([NH3])CC2=CN[CH][N]2 |
| SMILES | C[C]1[NH][N][C]([N]1)[C@@H](C[C]1=C[NH][CH][N]1)[NH3] |
| Gibbs energy | -636.815662 |
| Thermal correction to Energy | 0.259668 |
| Thermal correction to Enthalpy | 0.260612 |
| Thermal correction to Gibbs energy | 0.206751 |
