| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)F)c4cccs4)C(=O)OCC=C |
| Molar mass | 483.04847 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.16445 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.375363 |
| InChI | InChI=1/C23H16FN2O5S2/c1-3-10-31-22(30)20-12(2)25-23(33-20)26-17(15-5-4-11-32-15)16(19(28)21(26)29)18(27)13-6-8-14(24)9-7-13/h3-9,11,17H,1,10H2,2H3/t17-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2257.596065 |
| Input SMILES | C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2cccs2)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)F |
| Number of orbitals | 535 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H16FN2O5S2/c1-3-10-31-22(30)20-12(2)25-23(33-20)26-17(15-5-4-11-32-15)16(19(28)21(26)29)18(27)13-6-8-14(24)9-7-13/h3-9,11,17H,1,10H2,2H3/t17-/m0/s1 |
| Total Energy | -2257.567462 |
| Entropy | 3.188831D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2257.566517 |
| Standard InChI Key | InChIKey=YXMCJHKGJVNFQO-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C]1[N][C](S[C]1C(=O)OCC=C)N2[C@H]([C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C2=O)c4sccc4 |
| SMILES | C=CCOC(=O)[C]1[C]([N][C](S1)N1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@@H]1C1=[CH][CH]=CS1)=O)C |
| Gibbs energy | -2257.661592 |
| Thermal correction to Energy | 0.403967 |
| Thermal correction to Enthalpy | 0.404911 |
| Thermal correction to Gibbs energy | 0.309836 |
