| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1CCc2ccc(cc2)F)C)C(=O)C[NH+]3CCN(CC3)C(=O)c4ccco4 |
| Molar mass | 438.2193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66977 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.549767 |
| InChI | InChI=1/C25H29FN3O3/c1-18-16-22(19(2)29(18)10-9-20-5-7-21(26)8-6-20)23(30)17-27-11-13-28(14-12-27)25(31)24-4-3-15-32-24/h3-8,15-16,27H,9-14,17H2,1-2H3 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1450.214921 |
| Input SMILES | Fc1ccc(cc1)CCn1c(C)cc(c1C)C(=O)C[NH+]1CCN(CC1)C(=O)c1ccco1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H29FN3O3/c1-18-16-22(19(2)29(18)10-9-20-5-7-21(26)8-6-20)23(30)17-27-11-13-28(14-12-27)25(31)24-4-3-15-32-24/h3-8,15-16,27H,9-14,17H2,1-2H3 |
| Total Energy | -1450.187131 |
| Entropy | 3.113567D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1450.186187 |
| Standard InChI Key | InChIKey=CQNWKKPSNRIYLY-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1CC[C]2[CH][CH][C](F)[CH][CH]2)C(=O)C[NH]3CCN(CC3)C(=O)c4occc4 |
| SMILES | O=C(C1=[CH][CH]=CO1)N1CC[NH](CC1)C[C]([C]1[CH]=C([N]([C]1C)CC[C]1[CH][CH][C]([CH][CH]1)F)C)=O |
| Gibbs energy | -1450.279018 |
| Thermal correction to Energy | 0.577558 |
| Thermal correction to Enthalpy | 0.578502 |
| Thermal correction to Gibbs energy | 0.48567 |
