| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c2nc(nc(n2)N(C)C)N |
| Molar mass | 260.13856 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.9283 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.304263 |
| InChI | InChI=1/C12H16N6O/c1-6-4-7(6)9(19)8(5-13)10-15-11(14)17-12(16-10)18(2)3/h6-8H,4H2,1-3H3,(H2,14,15,16,17)/t6-,7+,8-/m1/s1/f/h14H2 |
| Number of occupied orbitals | 69 |
| Energy at 0K | -864.996975 |
| Input SMILES | N#C[C@H](C(=O)[C@H]1C[C@H]1C)c1nc(N)nc(n1)N(C)C |
| Number of orbitals | 317 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C12H16N6O/c1-6-4-7(6)9(19)8(5-13)10-15-11(14)17-12(16-10)18(2)3/h6-8H,4H2,1-3H3,(H2,14,15,16,17)/t6-,7+,8-/m1/s1 |
| Total Energy | -864.978085 |
| Entropy | 2.343149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -864.977141 |
| Standard InChI Key | InChIKey=DDWKBEDDOORVFJ-GJMOJQLCSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)[C]2[N][C](N)[N][C]([N]2)N(C)C |
| SMILES | N#C[C@H](C(=O)[C@H]1C[C@H]1C)[C]1[N][C]([N][C]([N]1)[NH2])N(C)C |
| Gibbs energy | -865.047002 |
| Thermal correction to Energy | 0.323153 |
| Thermal correction to Enthalpy | 0.324098 |
| Thermal correction to Gibbs energy | 0.254237 |
