| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](CCc1ccccn1)[C@H]2[C@H](O[C@H]([C@H]2O)CO)C[NH+](Cc3ccc(cc3)F)Cc4ccc(cc4)F |
| Molar mass | 499.26465 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87005 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.652179 |
| InChI | InChI=1/C28H35F2N3O3/c1-32(15-13-24-4-2-3-14-31-24)27-25(36-26(19-34)28(27)35)18-33(16-20-5-9-22(29)10-6-20)17-21-7-11-23(30)12-8-21/h2-12,14,25-28,32-35H,13,15-19H2,1H3/t25-,26+,27+,28-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1666.317609 |
| Input SMILES | OC[C@@H]1O[C@@H]([C@@H]([C@@H]1O)[NH+](CCc1ccccn1)C)C[NH+](Cc1ccc(cc1)F)Cc1ccc(cc1)F |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35F2N3O3/c1-32(15-13-24-4-2-3-14-31-24)27-25(36-26(19-34)28(27)35)18-33(16-20-5-9-22(29)10-6-20)17-21-7-11-23(30)12-8-21/h2-12,14,25-28,32-35H,13,15-19H2,1H3/t25-,26+,27+,28-/m1/s1 |
| Total Energy | -1666.286133 |
| Entropy | 3.386517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.285188 |
| Standard InChI Key | InChIKey=VOIFCRJLKOFWLU-WXIAYYLYSA-N |
| Final Isomeric SMILES | C[NH](CCc1ccccn1)[C@@H]2[C@H](O)[C@H](CO)O[C@@H]2C[NH](Cc3ccc(F)cc3)Cc4ccc(F)cc4 |
| SMILES | OC[C@@H]1O[C@@H]([C@@H]([C@@H]1O)[NH](CCc1ccccn1)C)C[NH](Cc1ccc(cc1)F)Cc1ccc(cc1)F |
| Gibbs energy | -1666.386157 |
| Thermal correction to Energy | 0.683655 |
| Thermal correction to Enthalpy | 0.684599 |
| Thermal correction to Gibbs energy | 0.583631 |
