| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3)S(=O)(=O)NCC(F)(F)F |
| Molar mass | 417.0732 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2178 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.351944 |
| InChI | InChI=1/C17H16F3N2O5S/c18-17(19,20)8-21-28(26,27)12-5-3-11(4-6-12)22-15(23)13-9-1-2-10(7-9)14(13)16(24)25/h1-6,9-10,13-14,21H,7-8H2,(H,22,23)/t9-,10+,13+,14+/m1/s1/f/h22H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1831.766882 |
| Input SMILES | O=C([C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)[O-])C2)Nc1ccc(cc1)S(=O)(=O)NCC(F)(F)F |
| Number of orbitals | 456 |
| Number of virtual orbitals | 348 |
| Standard InChI | InChI=1S/C17H16F3N2O5S/c18-17(19,20)8-21-28(26,27)12-5-3-11(4-6-12)22-15(23)13-9-1-2-10(7-9)14(13)16(24)25/h1-6,9-10,13-14,21H,7-8H2,(H,22,23)/t9-,10+,13+,14+/m1/s1 |
| Total Energy | -1831.744195 |
| Entropy | 2.692168D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1831.743251 |
| Standard InChI Key | InChIKey=NXCNHCDUANQZHA-OAACRXHESA-N |
| Final Isomeric SMILES | [O]C(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@@H]1C(=O)N[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)NCC(F)(F)F |
| SMILES | O=C([C@H]1[C@@H]2C=C[C@H]([C@@H]1[C]([O])=O)C2)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)NCC(F)(F)F |
| Gibbs energy | -1831.823518 |
| Thermal correction to Energy | 0.374632 |
| Thermal correction to Enthalpy | 0.375576 |
| Thermal correction to Gibbs energy | 0.295309 |
