| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)/C(=N/S(=O)(=O)c2ccc(cc2)CC[NH3+])/[O-])Nc3ccc(cc3)SC(F)F |
| Molar mass | 477.09924 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.92445 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.43888 |
| InChI | InChI=1/C22H21F2N3O3S2/c23-22(24)31-17-9-7-16(8-10-17)26-20-4-2-1-3-19(20)21(28)27-32(29,30)18-11-5-15(6-12-18)13-14-25/h1-12,22,26H,13-14H2,25H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2226.566648 |
| Input SMILES | [NH3+]CCc1ccc(cc1)S(=O)(=O)/N=C(/c1ccccc1Nc1ccc(cc1)SC(F)F)\[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H21F2N3O3S2/c23-22(24)31-17-9-7-16(8-10-17)26-20-4-2-1-3-19(20)21(28)27-32(29,30)18-11-5-15(6-12-18)13-14-25/h1-12,22,26H,13-14H2,25H3 |
| Total Energy | -2226.539198 |
| Entropy | 3.012376D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2226.538254 |
| Standard InChI Key | InChIKey=KASVMEDOMYIEAQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [NH3]CC[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)[N]C(=O)[C]2[CH][CH][CH][CH][C]2N[C]3[CH][CH][C]([CH][CH]3)SC(F)F |
| SMILES | [NH3]CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)[N][C](=O)[C]1[CH][CH][CH][CH][C]1N[C]1[CH][CH][C]([CH][CH]1)SC(F)F |
| Gibbs energy | -2226.628068 |
| Thermal correction to Energy | 0.46633 |
| Thermal correction to Enthalpy | 0.467274 |
| Thermal correction to Gibbs energy | 0.37746 |
