| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1nc(cc(n1)N2CC[NH+](CC2)C(c3ccccc3)c4ccccc4)C(F)(F)F |
| Molar mass | 442.22186 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6246 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.524885 |
| InChI | InChI=1/C24H27F3N5/c1-30(2)23-28-20(24(25,26)27)17-21(29-23)31-13-15-32(16-14-31)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22,32H,13-16H2,1-2H3 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1494.424298 |
| Input SMILES | CN(c1nc(cc(n1)C(F)(F)F)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H27F3N5/c1-30(2)23-28-20(24(25,26)27)17-21(29-23)31-13-15-32(16-14-31)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22,32H,13-16H2,1-2H3 |
| Total Energy | -1494.397056 |
| Entropy | 3.096160D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1494.396112 |
| Standard InChI Key | InChIKey=LLZHCKJNMQCHMV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C)[C]1[N][C]([CH][C]([N]1)C(F)(F)F)N2CC[NH](CC2)C([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[N]([C]1[N][C]([CH][C]([N]1)C(F)(F)F)N1CC[NH](CC1)C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1494.488424 |
| Thermal correction to Energy | 0.552127 |
| Thermal correction to Enthalpy | 0.553071 |
| Thermal correction to Gibbs energy | 0.460759 |
