| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](C[NH+](Cc1c(nn(c1Oc2ccc(cc2)F)C)c3ccccc3)C(C)C)O |
| Molar mass | 440.27133 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82815 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.620647 |
| InChI | InChI=1/C26H35FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,30-31H,5-6,12,17-18H2,1-4H3/t22-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1416.618691 |
| Input SMILES | CCCC[C@H](C[NH+](C(C)C)Cc1c(nn(c1Oc1ccc(cc1)F)C)c1ccccc1)O |
| Number of orbitals | 550 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H35FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,30-31H,5-6,12,17-18H2,1-4H3/t22-/m1/s1 |
| Total Energy | -1416.587994 |
| Entropy | 3.303807D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1416.58705 |
| Standard InChI Key | InChIKey=GZQHVKRDXZPZLL-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCCC[C@@H](O)C[NH](C[C]1[C]([N]N(C)[C]1O[C]2[CH][CH][C](F)[CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)C(C)C |
| SMILES | CCCC[C@H](C[NH](C(C)C)C[C]1[C]([N][N]([C]1O[C]1[CH][CH][C]([CH][CH]1)F)C)[C]1[CH][CH][CH][CH][CH]1)O |
| Gibbs energy | -1416.685553 |
| Thermal correction to Energy | 0.651344 |
| Thermal correction to Enthalpy | 0.652288 |
| Thermal correction to Gibbs energy | 0.553785 |
