| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1)F)NC(=O)COc2ccc(cc2C(=O)[O-])S(=O)(=O)N3CCOCC3 |
| Molar mass | 465.11318 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.89427 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.45216 |
| InChI | InChI=1/C21H22FN2O7S/c1-14(15-2-4-16(22)5-3-15)23-20(25)13-31-19-7-6-17(12-18(19)21(26)27)32(28,29)24-8-10-30-11-9-24/h2-7,12,14H,8-11,13H2,1H3,(H,23,25)/t14-/m0/s1/f/h23H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1937.474241 |
| Input SMILES | O=C(N[C@H](c1ccc(cc1)F)C)COc1ccc(cc1C(=O)[O-])S(=O)(=O)N1CCOCC1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C21H22FN2O7S/c1-14(15-2-4-16(22)5-3-15)23-20(25)13-31-19-7-6-17(12-18(19)21(26)27)32(28,29)24-8-10-30-11-9-24/h2-7,12,14H,8-11,13H2,1H3,(H,23,25)/t14-/m0/s1 |
| Total Energy | -1937.446959 |
| Entropy | 3.045916D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.446015 |
| Standard InChI Key | InChIKey=FUVUIRHYTNHWET-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)CO[C]1[CH][CH][C]([CH][C]1C([O])=O)[S]([O])(=O)N2CCOCC2)[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | O=[C]([NH][C@H]([C]1[CH][CH][C]([CH][CH]1)F)C)CO[C]1[CH][CH][C]([CH][C]1[C]([O])=O)[S@]([O])(=O)N1CCOCC1 |
| Gibbs energy | -1937.536829 |
| Thermal correction to Energy | 0.479442 |
| Thermal correction to Enthalpy | 0.480386 |
| Thermal correction to Gibbs energy | 0.389572 |
