| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+](Cc1c(nn(c1Oc2ccccc2F)c3ccccc3)CC)C[C@@H](CCC=C)O |
| Molar mass | 452.27133 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74243 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.626031 |
| InChI | InChI=1/C27H35FN3O2/c1-4-7-15-22(32)19-30(18-5-2)20-23-25(6-3)29-31(21-13-9-8-10-14-21)27(23)33-26-17-12-11-16-24(26)28/h4,8-14,16-17,22,30,32H,1,5-7,15,18-20H2,2-3H3/t22-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1454.452602 |
| Input SMILES | C=CCC[C@H](C[NH+](Cc1c(CC)nn(c1Oc1ccccc1F)c1ccccc1)CCC)O |
| Number of orbitals | 565 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C27H35FN3O2/c1-4-7-15-22(32)19-30(18-5-2)20-23-25(6-3)29-31(21-13-9-8-10-14-21)27(23)33-26-17-12-11-16-24(26)28/h4,8-14,16-17,22,30,32H,1,5-7,15,18-20H2,2-3H3/t22-/m1/s1 |
| Total Energy | -1454.420956 |
| Entropy | 3.432668D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1454.420012 |
| Standard InChI Key | InChIKey=PYKYMDITMLJOCB-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCC[NH](C[C]1[C](CC)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][CH][CH][C]3F)C[C@H](O)CCC=C |
| SMILES | C=CCC[C@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][CH][CH][CH]1)CC)CCC)O |
| Gibbs energy | -1454.522357 |
| Thermal correction to Energy | 0.657676 |
| Thermal correction to Enthalpy | 0.65862 |
| Thermal correction to Gibbs energy | 0.556275 |
