| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc2nnc(n2CC(=O)[O-])c3ccc(cc3)Cl |
| Molar mass | 481.05489 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78351 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.374455 |
| InChI | InChI=1/C20H16ClF2N4O4S/c1-11(18(30)24-14-6-8-15(9-7-14)31-19(22)23)32-20-26-25-17(27(20)10-16(28)29)12-2-4-13(21)5-3-12/h2-9,11,19H,10H2,1H3,(H,24,30)/t11-/m0/s1/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2339.522128 |
| Input SMILES | C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl |
| Number of orbitals | 520 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C20H16ClF2N4O4S/c1-11(18(30)24-14-6-8-15(9-7-14)31-19(22)23)32-20-26-25-17(27(20)10-16(28)29)12-2-4-13(21)5-3-12/h2-9,11,19H,10H2,1H3,(H,24,30)/t11-/m0/s1 |
| Total Energy | -2339.495226 |
| Entropy | 3.028140D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2339.494282 |
| Standard InChI Key | InChIKey=HSLRWCIPGAHRDR-NSHDSACASA-N |
| Final Isomeric SMILES | C[C@H](S[C]1[N][N][C]([C]2[CH][CH][C](Cl)[CH][CH]2)N1C[C]([O])[O])C(=O)N[C]3[CH][CH][C]([CH][CH]3)OC(F)F |
| SMILES | C[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)OC(F)F)S[C]1[N][N][C]([N]1C[C]([O])[O])[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2339.584566 |
| Thermal correction to Energy | 0.401357 |
| Thermal correction to Enthalpy | 0.402302 |
| Thermal correction to Gibbs energy | 0.312017 |
