| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](c1ccc(cc1)F)NCC(=O)NC(=O)Nc2ccc3c(c2)OCO3 |
| Molar mass | 387.15943 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.62352 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.433358 |
| InChI | InChI=1/C20H22FN3O4/c1-12(2)19(13-3-5-14(21)6-4-13)22-10-18(25)24-20(26)23-15-7-8-16-17(9-15)28-11-27-16/h3-9,12,19,22H,10-11H2,1-2H3,(H2,23,24,25,26)/t19-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1331.980031 |
| Input SMILES | O=C(NC(=O)Nc1ccc2c(c1)OCO2)CN[C@H](c1ccc(cc1)F)C(C)C |
| Number of orbitals | 464 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C20H22FN3O4/c1-12(2)19(13-3-5-14(21)6-4-13)22-10-18(25)24-20(26)23-15-7-8-16-17(9-15)28-11-27-16/h3-9,12,19,22H,10-11H2,1-2H3,(H2,23,24,25,26)/t19-/m0/s1 |
| Total Energy | -1331.955342 |
| Entropy | 2.876136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1331.954398 |
| Standard InChI Key | InChIKey=GFSZFVUVOFRGCQ-IBGZPJMESA-N |
| Final Isomeric SMILES | CC(C)[C@H](NCC(=O)NC(=O)N[C]1[CH][CH][C]2OCO[C]2[CH]1)[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | O=C(NC(=O)N[C]1[CH][CH][C]2[C]([CH]1)OCO2)CN[C@H]([C]1[CH][CH][C]([CH][CH]1)F)C(C)C |
| Gibbs energy | -1332.04015 |
| Thermal correction to Energy | 0.458046 |
| Thermal correction to Enthalpy | 0.45899 |
| Thermal correction to Gibbs energy | 0.373238 |
