| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1F)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)C(C)C)c4nc(c(s4)C(=O)OC)C)O |
| Molar mass | 508.14682 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.771 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.509742 |
| InChI | InChI=1/C27H25FN2O5S/c1-13(2)16-8-10-17(11-9-16)21-20(22(31)18-7-6-14(3)19(28)12-18)23(32)25(33)30(21)27-29-15(4)24(36-27)26(34)35-5/h6-13,21,32H,1-5H3/t21-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2016.677434 |
| Input SMILES | COC(=O)c1sc(nc1C)N1[C@H](c2ccc(cc2)C(C)C)C(=C(C1=O)O)C(=O)c1ccc(c(c1)F)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H25FN2O5S/c1-13(2)16-8-10-17(11-9-16)21-20(22(31)18-7-6-14(3)19(28)12-18)23(32)25(33)30(21)27-29-15(4)24(36-27)26(34)35-5/h6-13,21,32H,1-5H3/t21-/m1/s1 |
| Total Energy | -2016.644373 |
| Entropy | 3.506289D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2016.643429 |
| Standard InChI Key | InChIKey=RSUZBMOOQGFHSP-OAQYLSRUSA-N |
| Final Isomeric SMILES | COC(=O)c1sc(nc1C)N2[C@H](c3ccc(cc3)C(C)C)C(=C(O)C2=O)C(=O)c4ccc(C)c(F)c4 |
| SMILES | COC(=O)c1sc(nc1C)N1[C@H](c2ccc(cc2)C(C)C)C(=C(C1=O)O)C(=O)c1ccc(c(c1)F)C |
| Gibbs energy | -2016.747969 |
| Thermal correction to Energy | 0.542803 |
| Thermal correction to Enthalpy | 0.543747 |
| Thermal correction to Gibbs energy | 0.439207 |
