| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H](C(=O)N2CCOCC2)OC(=O)c3cc4c(cccc4s3)F |
| Molar mass | 399.09406 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.37943 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.384282 |
| InChI | InChI=1/C21H18FNO4S/c22-16-7-4-8-17-15(16)13-18(28-17)21(25)27-19(14-5-2-1-3-6-14)20(24)23-9-11-26-12-10-23/h1-8,13,19H,9-12H2/t19-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1656.199294 |
| Input SMILES | O=C([C@@H](c1ccccc1)OC(=O)c1sc2c(c1)c(F)ccc2)N1CCOCC1 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C21H18FNO4S/c22-16-7-4-8-17-15(16)13-18(28-17)21(25)27-19(14-5-2-1-3-6-14)20(24)23-9-11-26-12-10-23/h1-8,13,19H,9-12H2/t19-/m1/s1 |
| Total Energy | -1656.177011 |
| Entropy | 2.668019D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1656.176066 |
| Standard InChI Key | InChIKey=RSLGWRAIVKBUKS-LJQANCHMSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][C]2SC(=C[C]12)C(=O)O[C@H]([C]3[CH][CH][CH][CH][CH]3)C(=O)N4CCOCC4 |
| SMILES | O=C([C@@H]([C]1[CH][CH][CH][CH][CH]1)OC(=O)C1=[CH][C]2[C]([CH][CH][CH][C]2F)S1)N1CCOCC1 |
| Gibbs energy | -1656.255613 |
| Thermal correction to Energy | 0.406565 |
| Thermal correction to Enthalpy | 0.407509 |
| Thermal correction to Gibbs energy | 0.327963 |
