| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1S(=O)(=O)Nc2cccc(c2)[C@H]3C=c4cc(ccc4=[NH+]3)F)F |
| Molar mass | 399.09788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.51518 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.368334 |
| InChI | InChI=1/C21H17F2N2O2S/c1-13-5-6-17(23)12-21(13)28(26,27)25-18-4-2-3-14(10-18)20-11-15-9-16(22)7-8-19(15)24-20/h2-12,20,24-25H,1H3/t20-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1659.465023 |
| Input SMILES | Fc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)[C@@H]1[NH+]=c2c(=C1)cc(cc2)F)C |
| Number of orbitals | 458 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C21H17F2N2O2S/c1-13-5-6-17(23)12-21(13)28(26,27)25-18-4-2-3-14(10-18)20-11-15-9-16(22)7-8-19(15)24-20/h2-12,20,24-25H,1H3/t20-/m1/s1 |
| Total Energy | -1659.44295 |
| Entropy | 2.632869D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1659.442005 |
| Standard InChI Key | InChIKey=RCRXSDYOHJWSLF-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](F)[CH][C]1[S](=O)(=O)N[C]2[CH][CH][CH][C]([CH]2)[C@@H]3N[C]4C=CC(=CC4=C3)F |
| SMILES | F[C]1[CH]=[CH][C]2[C](=C[C@@H]([NH]2)[C]2[CH][CH][CH][C]([CH]2)NS(=O)(=O)[C]2[CH][C]([CH][CH][C]2C)F)C=1 |
| Gibbs energy | -1659.520504 |
| Thermal correction to Energy | 0.390407 |
| Thermal correction to Enthalpy | 0.391352 |
| Thermal correction to Gibbs energy | 0.312853 |
