| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)S(=O)(=O)[C@@H]([C@@H]2c3ccccc3CCN2C(=O)Nc4cccc(c4)C(F)(F)F)[N+](=O)[O-] |
| Molar mass | 519.10758 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54705 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.452208 |
| InChI | InChI=1/C27H32N5O2S2/c1-5-29-12-14-30(15-13-29)24-21(18(3)22(17-28)25(33)31(24)6-2)16-23-26(34)32(27(35)36-23)19(4)20-10-8-7-9-11-20/h7-11,16,19,29H,5-6,12-15H2,1-4H3/b23-16-/t19-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2153.367117 |
| Input SMILES | O=C(N1CCc2c([C@H]1[C@H](S(=O)(=O)c1ccccc1)[N+](=O)[O-])cccc2)Nc1cccc(c1)C(F)(F)F |
| Number of orbitals | 584 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C27H32N5O2S2/c1-5-29-12-14-30(15-13-29)24-21(18(3)22(17-28)25(33)31(24)6-2)16-23-26(34)32(27(35)36-23)19(4)20-10-8-7-9-11-20/h7-11,16,19,29H,5-6,12-15H2,1-4H3/b23-16-/t19-/m0/s1 |
| Total Energy | -2153.33859 |
| Entropy | 3.163676D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2153.337646 |
| Standard InChI Key | InChIKey=BUIHCBXOGAABNF-QSSXUJFUSA-N |
| Final Isomeric SMILES | ON(O)[C@H]([C@H]1N(CCc2ccccc12)C(=O)Nc3cccc(c3)C(F)(F)F)[S](O)(=O)c4ccccc4 |
| SMILES | O=C(N1CCc2c([C@H]1[C@H]([S@@](=O)(c1ccccc1)O)N(O)O)cccc2)Nc1cccc(c1)C(F)(F)F |
| Gibbs energy | -2153.431971 |
| Thermal correction to Energy | 0.480735 |
| Thermal correction to Enthalpy | 0.481679 |
| Thermal correction to Gibbs energy | 0.387354 |
