| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1OC[C@@H](C[NH+](Cc2ccccc2F)Cc3ccco3)O |
| Molar mass | 386.17676 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00637 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.475807 |
| InChI | InChI=1/C22H25FNO4/c1-26-21-10-4-5-11-22(21)28-16-18(25)14-24(15-19-8-6-12-27-19)13-17-7-2-3-9-20(17)23/h2-12,18,24-25H,13-16H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1300.266232 |
| Input SMILES | COc1ccccc1OC[C@@H](C[NH+](Cc1ccccc1F)Cc1ccco1)O |
| Number of orbitals | 470 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C22H25FNO4/c1-26-21-10-4-5-11-22(21)28-16-18(25)14-24(15-19-8-6-12-27-19)13-17-7-2-3-9-20(17)23/h2-12,18,24-25H,13-16H2,1H3/t18-/m1/s1 |
| Total Energy | -1300.242143 |
| Entropy | 2.807580D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1300.241199 |
| Standard InChI Key | InChIKey=PDXWCOXJEXSJMA-GOSISDBHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1OC[C@H](O)C[NH](C[C]2[CH][CH][CH][CH][C]2F)Cc3occc3 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1OC[C@@H](C[NH](C[C]1[CH][CH][CH][CH][C]1F)CC1=[CH][CH]=CO1)O |
| Gibbs energy | -1300.324907 |
| Thermal correction to Energy | 0.499896 |
| Thermal correction to Enthalpy | 0.50084 |
| Thermal correction to Gibbs energy | 0.417132 |
