| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2csc3c2c(nc(n3)/C(=C/c4ccc(c(c4)OC)OCC#N)/Cl)[O-] |
| Molar mass | 462.06792 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06241 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.387315 |
| InChI | InChI=1/C24H17ClN3O3S/c1-14-3-6-16(7-4-14)17-13-32-24-21(17)23(29)27-22(28-24)18(25)11-15-5-8-19(31-10-9-26)20(12-15)30-2/h3-8,11-13H,10H2,1-2H3/b18-11- |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2163.286966 |
| Input SMILES | N#CCOc1ccc(cc1OC)/C=C(/c1nc([O-])c2c(n1)scc2c1ccc(cc1)C)\Cl |
| Number of orbitals | 522 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C24H17ClN3O3S/c1-14-3-6-16(7-4-14)17-13-32-24-21(17)23(29)27-22(28-24)18(25)11-15-5-8-19(31-10-9-26)20(12-15)30-2/h3-8,11-13H,10H2,1-2H3/b18-11- |
| Total Energy | -2163.259736 |
| Entropy | 3.083750D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2163.258792 |
| Standard InChI Key | InChIKey=CEWGRWGVIJSFJD-WQRHYEAKSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC#N)\C=C(Cl)\[C]2[N][C]3SC=C([C]4[CH][CH][C](C)[CH][CH]4)[C]3C(=O)[N]2 |
| SMILES | N#CCO[C]1[CH][CH][C]([CH][C]1OC)/C=C(/[C]1[N][C](=O)[C]2[C]([N]1)SC=[C]2[C]1[CH][CH][C]([CH][CH]1)C)\Cl |
| Gibbs energy | -2163.350734 |
| Thermal correction to Energy | 0.414544 |
| Thermal correction to Enthalpy | 0.415489 |
| Thermal correction to Gibbs energy | 0.323546 |
