| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc([nH+]c2c1c(c(s2)C(=O)OCC(=O)N(C)Cc3c(cccc3Cl)F)N)C |
| Molar mass | 436.08979 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.44879 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.407953 |
| InChI | InChI=1/C20H20ClFN3O3S/c1-10-7-11(2)24-19-16(10)17(23)18(29-19)20(27)28-9-15(26)25(3)8-12-13(21)5-4-6-14(12)22/h4-7,24H,8-9,23H2,1-3H3 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2112.806035 |
| Input SMILES | Cc1cc(C)c2c([nH+]1)sc(c2N)C(=O)OCC(=O)N(Cc1c(F)cccc1Cl)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C20H20ClFN3O3S/c1-10-7-11(2)24-19-16(10)17(23)18(29-19)20(27)28-9-15(26)25(3)8-12-13(21)5-4-6-14(12)22/h4-7,24H,8-9,23H2,1-3H3 |
| Total Energy | -2112.779303 |
| Entropy | 2.991112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2112.778359 |
| Standard InChI Key | InChIKey=JXIRBYNJAXLLLD-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]2[C](N)[C](S[C]2N1)C(=O)OCC(=O)N(C)C[C]3[C](F)[CH][CH][CH][C]3Cl |
| SMILES | C[C]1[CH][C]([C]2[C](S[C]([C]2N)C(=O)OCC(=O)N(C[C]2[C]([CH][CH][CH][C]2Cl)F)C)N1)C |
| Gibbs energy | -2112.867539 |
| Thermal correction to Energy | 0.434685 |
| Thermal correction to Enthalpy | 0.43563 |
| Thermal correction to Gibbs energy | 0.346449 |
