| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(F)(F)F)NC(=O)CNc2ccccc2[NH+]3CCC(CC3)O |
| Molar mass | 394.17424 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47087 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.449628 |
| InChI | InChI=1/C20H23F3N3O2/c21-20(22,23)15-5-1-2-6-16(15)25-19(28)13-24-17-7-3-4-8-18(17)26-11-9-14(27)10-12-26/h1-8,14,24,26-27H,9-13H2,(H,25,28)/f/h25H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1381.531675 |
| Input SMILES | OC1CC[NH+](CC1)c1ccccc1NCC(=O)Nc1ccccc1C(F)(F)F |
| Number of orbitals | 466 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H23F3N3O2/c21-20(22,23)15-5-1-2-6-16(15)25-19(28)13-24-17-7-3-4-8-18(17)26-11-9-14(27)10-12-26/h1-8,14,24,26-27H,9-13H2,(H,25,28) |
| Total Energy | -1381.508083 |
| Entropy | 2.739393D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1381.507139 |
| Standard InChI Key | InChIKey=BESUNKNUMBZYSB-UHFFFAOYSA-N |
| Final Isomeric SMILES | OC1CC[NH](CC1)[C]2[CH][CH][CH][CH][C]2NCC(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F |
| SMILES | O[C@@H]1CC[N@H](CC1)[C]1[CH][CH][CH][CH][C]1NCC(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F |
| Gibbs energy | -1381.588814 |
| Thermal correction to Energy | 0.47322 |
| Thermal correction to Enthalpy | 0.474164 |
| Thermal correction to Gibbs energy | 0.392489 |
