| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1[C@H](Sc2nnc(n2N1)C3CC3)C |
| Molar mass | 210.09392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.98027 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.250602 |
| InChI | InChI=1/C9H14N4S/c1-5-6(2)14-9-11-10-8(7-3-4-7)13(9)12-5/h5-7,12H,3-4H2,1-2H3/t5-,6-/m1/s1 |
| Number of occupied orbitals | 56 |
| Energy at 0K | -963.919238 |
| Input SMILES | C[C@H]1Sc2nnc(n2N[C@@H]1C)C1CC1 |
| Number of orbitals | 242 |
| Number of virtual orbitals | 186 |
| Standard InChI | InChI=1S/C9H14N4S/c1-5-6(2)14-9-11-10-8(7-3-4-7)13(9)12-5/h5-7,12H,3-4H2,1-2H3/t5-,6-/m1/s1 |
| Total Energy | -963.906707 |
| Entropy | 1.796277D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -963.905763 |
| Standard InChI Key | InChIKey=RPARIPNUEJVDQQ-PHDIDXHHSA-N |
| Final Isomeric SMILES | C[C@H]1NN2[C]([N][N][C]2C3CC3)S[C@@H]1C |
| SMILES | C[C@H]1S[C]2[N][N][C]([N@@]2N[C@@H]1C)C1CC1 |
| Gibbs energy | -963.959319 |
| Thermal correction to Energy | 0.263133 |
| Thermal correction to Enthalpy | 0.264077 |
| Thermal correction to Gibbs energy | 0.210521 |
