| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1OCc2cccnc2)C)C(=O)Nc3nc([n-]n3)C(F)(F)F |
| Molar mass | 390.11778 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14731 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.341666 |
| InChI | InChI=1/C18H15F3N5O2/c1-10-6-13(15(27)23-17-24-16(25-26-17)18(19,20)21)7-11(2)14(10)28-9-12-4-3-5-22-8-12/h3-8H,9H2,1-2H3,(H,23,24,25,26,27)/f/h23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1410.355912 |
| Input SMILES | O=C(c1cc(C)c(c(c1)C)OCc1cccnc1)Nc1n[n-]c(n1)C(F)(F)F |
| Number of orbitals | 450 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C18H15F3N5O2/c1-10-6-13(15(27)23-17-24-16(25-26-17)18(19,20)21)7-11(2)14(10)28-9-12-4-3-5-22-8-12/h3-8H,9H2,1-2H3,(H,23,24,25,26,27) |
| Total Energy | -1410.332163 |
| Entropy | 2.900084D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1410.331218 |
| Standard InChI Key | InChIKey=WITYOEFISSTBMJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C](C)[C]1OC[C]2[CH][CH][CH][N][CH]2)C(=O)N[C]3[N][N][C]([N]3)C(F)(F)F |
| SMILES | O=C([C]1[CH][C]([C]([C]([CH]1)C)OC[C]1[CH][CH][CH][N][CH]1)C)N[C]1[N][N][C]([N]1)C(F)(F)F |
| Gibbs energy | -1410.417684 |
| Thermal correction to Energy | 0.365415 |
| Thermal correction to Enthalpy | 0.366359 |
| Thermal correction to Gibbs energy | 0.279894 |
