| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CCO[C@@H](C2)C(=O)N |
| Molar mass | 345.13003 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.53455 |
| Number of basis functions | 396 |
| Zero Point Vibrational Energy | 0.358894 |
| InChI | InChI=1/C15H18F3N3O3/c1-9(10-4-2-3-5-11(10)15(16,17)18)20-14(23)21-6-7-24-12(8-21)13(19)22/h2-5,9,12H,6-8H2,1H3,(H2,19,22)(H,20,23)/t9-,12+/m1/s1/f/h20H,19H2 |
| Number of occupied orbitals | 90 |
| Energy at 0K | -1264.455171 |
| Input SMILES | NC(=O)[C@H]1OCCN(C1)C(=O)N[C@@H](c1ccccc1C(F)(F)F)C |
| Number of orbitals | 396 |
| Number of virtual orbitals | 306 |
| Standard InChI | InChI=1S/C15H18F3N3O3/c1-9(10-4-2-3-5-11(10)15(16,17)18)20-14(23)21-6-7-24-12(8-21)13(19)22/h2-5,9,12H,6-8H2,1H3,(H2,19,22)(H,20,23)/t9-,12+/m1/s1 |
| Total Energy | -1264.434014 |
| Entropy | 2.522891D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1264.43307 |
| Standard InChI Key | InChIKey=DBWKVJGRNOMKIP-SKDRFNHKSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)N1CCO[C@@H](C1)C(N)=O)[C]2[CH][CH][CH][CH][C]2C(F)(F)F |
| SMILES | O=C(N1CCO[C@@H](C1)[C]([NH2])=O)N[C@@H]([C]1[CH][CH][CH][CH][C]1C(F)(F)F)C |
| Gibbs energy | -1264.50829 |
| Thermal correction to Energy | 0.38005 |
| Thermal correction to Enthalpy | 0.380995 |
| Thermal correction to Gibbs energy | 0.305774 |
