| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCO/C(=C/1\C(=O)/C(=C/c2ccc(c(c2)Cl)OCC#C)/S\C1=N/c3ccc(cc3)OC)/[O-] |
| Molar mass | 468.06725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24118 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.407168 |
| InChI | InChI=1/C24H19ClNO5S/c1-4-12-31-19-11-6-15(13-18(19)25)14-20-22(27)21(24(28)30-5-2)23(32-20)26-16-7-9-17(29-3)10-8-16/h1,6-11,13-14H,5,12H2,2-3H3/b20-14- |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2205.187625 |
| Input SMILES | CCO/C(=C\1/C(=N/c2ccc(cc2)OC)/S/C(=C\c2ccc(c(c2)Cl)OCC#C)/C1=O)/[O-] |
| Number of orbitals | 526 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C24H19ClNO5S/c1-4-12-31-19-11-6-15(13-18(19)25)14-20-22(27)21(24(28)30-5-2)23(32-20)26-16-7-9-17(29-3)10-8-16/h1,6-11,13-14H,5,12H2,2-3H3/b20-14- |
| Total Energy | -2205.158453 |
| Entropy | 3.283045D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2205.157509 |
| Standard InChI Key | InChIKey=CDWDVQJOEBKSRM-ZHZULCJRSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1C(=O)C(/SC1=N[C]2[CH][CH][C]([CH][CH]2)OC)=C/[C]3[CH][CH][C](OCC#C)[C](Cl)[CH]3 |
| SMILES | CCO[C]([C]1[C](=N\[C]2[CH][CH][C]([CH][CH]2)OC)\S/C(=C\[C]2[CH][CH][C]([C]([CH]2)Cl)OCC#C)/[C]1=O)=O |
| Gibbs energy | -2205.255393 |
| Thermal correction to Energy | 0.43634 |
| Thermal correction to Enthalpy | 0.437284 |
| Thermal correction to Gibbs energy | 0.3394 |
