| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)[NH+]=c1ccc-2c(cc(oc2c1)O)COC(=O)CCNS(=O)(=O)c3ccc(cc3)F |
| Molar mass | 467.12883 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.13042 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.475299 |
| InChI | InChI=1/C21H24FN2O7S/c1-13(25)24-16-4-7-18-14(10-21(27)31-19(18)11-16)12-30-20(26)8-9-23-32(28,29)17-5-2-15(22)3-6-17/h2-3,5-6,10,19,27H,4,7-9,11-12H2,1H3,(H,24,25)(H,23,28,29)/t19-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1938.315053 |
| Input SMILES | O=C(OCc1cc(O)oc2-c1ccc(=[NH+]C(=O)C)c2)CCNS(=O)(=O)c1ccc(cc1)F |
| Number of orbitals | 532 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H24FN2O7S/c1-13(25)24-16-4-7-18-14(10-21(27)31-19(18)11-16)12-30-20(26)8-9-23-32(28,29)17-5-2-15(22)3-6-17/h2-3,5-6,10,19,27H,4,7-9,11-12H2,1H3,(H,24,25)(H,23,28,29)/t19-/m0/s1 |
| Total Energy | -1938.285834 |
| Entropy | 3.280362D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1938.28489 |
| Standard InChI Key | InChIKey=WDGOSMLJXDOUPV-IBGZPJMESA-N |
| Final Isomeric SMILES | CC(=O)N[C]1CCC2=C(COC(=O)CCN[S]([O])(=O)[C]3[CH][CH][C](F)[CH][CH]3)C=C(O)O[C@H]2C1 |
| SMILES | O=C(OCC1=C2CC[C]([NH]C(=O)C)C[C@@H]2OC(=C1)O)CCN[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1938.382694 |
| Thermal correction to Energy | 0.504519 |
| Thermal correction to Enthalpy | 0.505463 |
| Thermal correction to Gibbs energy | 0.407658 |
