| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C2=C([C@H](NC1=O)c3ccccc3C(F)(F)F)C(=O)N(C2)[C@@H](CC(C)C)C(=O)NCC[NH+](C)C |
| Molar mass | 510.2692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84366 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.643976 |
| InChI | InChI=1/C25H37F3N5O3/c1-6-32-19-14-33(18(13-15(2)3)22(34)29-11-12-31(4)5)23(35)20(19)21(30-24(32)36)16-9-7-8-10-17(16)25(26,27)28/h7-10,15,18,21,23,31,35H,6,11-14H2,1-5H3,(H,29,34)(H,30,36)/t18-,21+,23+/m0/s1/f/h29-30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1761.497667 |
| Input SMILES | CCN1C(=O)N[C@@H](C2=C1CN(C2=O)[C@H](C(=O)NCC[NH+](C)C)CC(C)C)c1ccccc1C(F)(F)F |
| Number of orbitals | 610 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C25H37F3N5O3/c1-6-32-19-14-33(18(13-15(2)3)22(34)29-11-12-31(4)5)23(35)20(19)21(30-24(32)36)16-9-7-8-10-17(16)25(26,27)28/h7-10,15,18,21,23,31,35H,6,11-14H2,1-5H3,(H,29,34)(H,30,36)/t18-,21+,23+/m0/s1 |
| Total Energy | -1761.463754 |
| Entropy | 3.440751D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1761.46281 |
| Standard InChI Key | InChIKey=UQZKGMHZMJUNMK-QTGUNEKASA-N |
| Final Isomeric SMILES | CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C3=C1CN([C@@H]3O)[C@@H](CC(C)C)C(=O)NCC[NH](C)C |
| SMILES | CCN1C(=O)N[C@@H](C2=C1CN([C@@H]2O)[C@H](C(=O)NCC[NH](C)C)CC(C)C)c1ccccc1C(F)(F)F |
| Gibbs energy | -1761.565396 |
| Thermal correction to Energy | 0.67789 |
| Thermal correction to Enthalpy | 0.678834 |
| Thermal correction to Gibbs energy | 0.576247 |
