| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)C2CCN(CC2)c3c4c(nc[nH]4)ncn3)OC(F)(F)F |
| Molar mass | 406.13651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81019 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.380379 |
| InChI | InChI=1/C18H17F3N6O2/c19-18(20,21)29-13-3-1-12(2-4-13)26-17(28)11-5-7-27(8-6-11)16-14-15(23-9-22-14)24-10-25-16/h1-4,9-11H,5-8H2,(H,26,28)(H,22,23,24,25)/f/h22,26H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1465.937099 |
| Input SMILES | O=C(C1CCN(CC1)c1ncnc2c1[nH]cn2)Nc1ccc(cc1)OC(F)(F)F |
| Number of orbitals | 469 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C18H17F3N6O2/c19-18(20,21)29-13-3-1-12(2-4-13)26-17(28)11-5-7-27(8-6-11)16-14-15(23-9-22-14)24-10-25-16/h1-4,9-11H,5-8H2,(H,26,28)(H,22,23,24,25) |
| Total Energy | -1465.91476 |
| Entropy | 2.712796D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1465.913815 |
| Standard InChI Key | InChIKey=KMLHPWZHRJPBMQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(F)O[C]1[CH][CH][C]([CH][CH]1)NC(=O)C2CCN(CC2)[C]3[N][CH][N][C]4N=CN[C]34 |
| SMILES | O=C([C@@H]1CC[N@](CC1)[C]1[N][CH][N][C]2[C]1[NH][CH]=[N]2)N[C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F |
| Gibbs energy | -1465.994697 |
| Thermal correction to Energy | 0.402719 |
| Thermal correction to Enthalpy | 0.403663 |
| Thermal correction to Gibbs energy | 0.322781 |
