| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)N2c3ccc(c4c3c(ccc4)C2=O)S(=O)(=O)N(CCO)CCO)F |
| Molar mass | 458.09479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82758 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.417071 |
| InChI | InChI=1/C22H19FN2O6S/c23-17-7-2-1-4-14(17)21(28)25-18-8-9-19(32(30,31)24(10-12-26)11-13-27)15-5-3-6-16(20(15)18)22(25)29/h1-9,26-27H,10-13H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1898.698925 |
| Input SMILES | OCCN(S(=O)(=O)c1ccc2c3c1cccc3C(=O)N2C(=O)c1ccccc1F)CCO |
| Number of orbitals | 522 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C22H19FN2O6S/c23-17-7-2-1-4-14(17)21(28)25-18-8-9-19(32(30,31)24(10-12-26)11-13-27)15-5-3-6-16(20(15)18)22(25)29/h1-9,26-27H,10-13H2 |
| Total Energy | -1898.672312 |
| Entropy | 2.943854D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1898.671368 |
| Standard InChI Key | InChIKey=VGOAGLXSQYBZQF-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S](=O)(N(CCO)CCO)C1=CC=C2[C]3[C]([CH][CH][CH][C]13)C(=O)N2C(=O)[C]4[CH][CH][CH][CH][C]4F |
| SMILES | OCCN([S@]([O])(=O)[C]1=[CH][CH]=[C]2[C]3[C]1[CH][CH][CH][C]3C(=O)N2C(=O)[C]1[CH][CH][CH][CH][C]1F)CCO |
| Gibbs energy | -1898.759139 |
| Thermal correction to Energy | 0.443684 |
| Thermal correction to Enthalpy | 0.444628 |
| Thermal correction to Gibbs energy | 0.356856 |
