| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(c(cn1)[C@H]2CC(=O)NC3=NN=C[C@H]23)C4CC4 |
| Molar mass | 257.12766 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.34026 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.297938 |
| InChI | InChI=1/C13H15N5O/c1-18-12(7-2-3-7)9(6-15-18)8-4-11(19)16-13-10(8)5-14-17-13/h5-8,10H,2-4H2,1H3,(H,16,17,19)/t8-,10-/m1/s1/f/h16H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -847.745551 |
| Input SMILES | O=C1NC2=NN=C[C@@H]2[C@H](C1)c1cnn(c1C1CC1)C |
| Number of orbitals | 315 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C13H15N5O/c1-18-12(7-2-3-7)9(6-15-18)8-4-11(19)16-13-10(8)5-14-17-13/h5-8,10H,2-4H2,1H3,(H,16,17,19)/t8-,10-/m1/s1 |
| Total Energy | -847.730237 |
| Entropy | 2.033305D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -847.729293 |
| Standard InChI Key | InChIKey=DXPVTXINSXGPAJ-PSASIEDQSA-N |
| Final Isomeric SMILES | CN1[N][CH][C]([C]1C2CC2)[C@H]3CC(=O)NC4=NN=C[C@H]34 |
| SMILES | O=C1NC2=NN=C[C@@H]2[C@H](C1)[C]1[CH][N][N]([C]1C1CC1)C |
| Gibbs energy | -847.789916 |
| Thermal correction to Energy | 0.313253 |
| Thermal correction to Enthalpy | 0.314197 |
| Thermal correction to Gibbs energy | 0.253574 |
