| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)CN1C(=O)[C@@H]([NH2+]C12CCN(CC2)S(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@H](C)CC |
| Molar mass | 490.23512 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.32829 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.620406 |
| InChI | InChI=1/C23H35F3N3O3S/c1-5-16(3)15-29-21(30)20(17(4)6-2)27-22(29)10-12-28(13-11-22)33(31,32)19-9-7-8-18(14-19)23(24,25)26/h7-9,14,16-17,20H,5-6,10-13,15,27H2,1-4H3/t16-,17+,20+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1974.24502 |
| Input SMILES | CC[C@H](CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1cccc(c1)C(F)(F)F)[C@H](CC)C)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C23H35F3N3O3S/c1-5-16(3)15-29-21(30)20(17(4)6-2)27-22(29)10-12-28(13-11-22)33(31,32)19-9-7-8-18(14-19)23(24,25)26/h7-9,14,16-17,20H,5-6,10-13,15,27H2,1-4H3/t16-,17+,20+/m1/s1 |
| Total Energy | -1974.214439 |
| Entropy | 3.237934D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1974.213495 |
| Standard InChI Key | InChIKey=ADWDSRPAOJSSEG-UWVAXJGDSA-N |
| Final Isomeric SMILES | CC[C@@H](C)CN1C(=O)[C@@H]([NH2]C12CCN(CC2)[S]([O])(=O)[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)[C@@H](C)CC |
| SMILES | CC[C@H](CN1C(=O)[C@@H]([NH2][C@@]21CCN(CC2)[S@]([O])(=O)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)[C@H](CC)C)C |
| Gibbs energy | -1974.310034 |
| Thermal correction to Energy | 0.650987 |
| Thermal correction to Enthalpy | 0.651931 |
| Thermal correction to Gibbs energy | 0.555391 |
