| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc[nH+]c(c1)NCCCNC(=O)Nc2cc(ccc2n3cccn3)C(F)(F)F |
| Molar mass | 405.16507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.52226 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.417576 |
| InChI | InChI=1/C19H20F3N6O/c20-19(21,22)14-6-7-16(28-12-4-11-26-28)15(13-14)27-18(29)25-10-3-9-24-17-5-1-2-8-23-17/h1-2,4-8,11-13,23-24H,3,9-10H2,(H2,25,27,29)/f/h25,27H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1430.434529 |
| Input SMILES | O=C(Nc1cc(ccc1n1cccn1)C(F)(F)F)NCCCNc1cccc[nH+]1 |
| Number of orbitals | 475 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C19H20F3N6O/c20-19(21,22)14-6-7-16(28-12-4-11-26-28)15(13-14)27-18(29)25-10-3-9-24-17-5-1-2-8-23-17/h1-2,4-8,11-13,23-24H,3,9-10H2,(H2,25,27,29) |
| Total Energy | -1430.409971 |
| Entropy | 2.907630D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1430.409027 |
| Standard InChI Key | InChIKey=KPTIZYSNHDABCR-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][C]([C]([CH]1)NC(=O)NCCCN[C]2[CH][CH]C=CN2)N3[N][CH]C=C3 |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1[N@@]1[CH]=[CH][CH][N]1)C(F)(F)F)NCCC[NH][C]1[CH][CH][CH]=CN1 |
| Gibbs energy | -1430.495718 |
| Thermal correction to Energy | 0.442133 |
| Thermal correction to Enthalpy | 0.443077 |
| Thermal correction to Gibbs energy | 0.356387 |
