| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN\1C(=O)/C(=C\c2ccc(o2)c3ccc(c(c3)C(=O)[O-])Cl)/S/C1=N\c4ccc(cc4)OC |
| Molar mass | 481.0625 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.71791 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.404485 |
| InChI | InChI=1/C24H18ClN2O5S/c1-3-27-22(28)21(33-24(27)26-15-5-7-16(31-2)8-6-15)13-17-9-11-20(32-17)14-4-10-19(25)18(12-14)23(29)30/h4-13H,3H2,1-2H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2259.131074 |
| Input SMILES | CCN1/C(=N/c2ccc(cc2)OC)/S/C(=C/c2ccc(o2)c2ccc(c(c2)C(=O)[O-])Cl)/C1=O |
| Number of orbitals | 539 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C24H18ClN2O5S/c1-3-27-22(28)21(33-24(27)26-15-5-7-16(31-2)8-6-15)13-17-9-11-20(32-17)14-4-10-19(25)18(12-14)23(29)30/h4-13H,3H2,1-2H3 |
| Total Energy | -2259.102926 |
| Entropy | 3.179037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2259.101982 |
| Standard InChI Key | InChIKey=AZSNYZIJGIGPTA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1C(=O)C(SC1=N[C]2[CH][CH][C]([CH][CH]2)OC)=Cc3oc(cc3)[C]4[CH][CH][C](Cl)[C]([CH]4)C([O])=O |
| SMILES | CCN1/C(=N/[C]2[CH][CH][C]([CH][CH]2)OC)/S/C(=[CH][C]2=[CH][CH]=C(O2)[C]2[CH][CH][C]([C]([CH]2)[C]([O])=O)Cl)/C1=O |
| Gibbs energy | -2259.196765 |
| Thermal correction to Energy | 0.432634 |
| Thermal correction to Enthalpy | 0.433578 |
| Thermal correction to Gibbs energy | 0.338794 |
