| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N1c2ccccc2/C(=C/3\C(=O)N(C(=S)S3)CCc4ccc(c(c4)OC)OC)/C1=O |
| Molar mass | 468.08137 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.02702 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.426767 |
| InChI | InChI=1/C23H20N2O5S2/c1-13(26)25-16-7-5-4-6-15(16)19(21(25)27)20-22(28)24(23(31)32-20)11-10-14-8-9-17(29-2)18(12-14)30-3/h4-9,12H,10-11H2,1-3H3/b20-19- |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2160.446434 |
| Input SMILES | COc1cc(CCN2C(=S)S/C(=C\3/c4ccccc4N(C3=O)C(=O)C)/C2=O)ccc1OC |
| Number of orbitals | 528 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C23H20N2O5S2/c1-13(26)25-16-7-5-4-6-15(16)19(21(25)27)20-22(28)24(23(31)32-20)11-10-14-8-9-17(29-2)18(12-14)30-3/h4-9,12H,10-11H2,1-3H3/b20-19- |
| Total Energy | -2160.418815 |
| Entropy | 3.068523D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.41787 |
| Standard InChI Key | InChIKey=CASYKAHAHKZXQE-VXPUYCOJSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)CCN2C(=S)S\C(C2=O)=C3\[C]4[CH][CH][CH][CH][C]4N(C(C)=O)C3=O |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)CCN1C(=S)S/C(=C\2/[C]3[CH][CH][CH][CH][C]3N(C2=O)C(=O)C)/C1=O |
| Gibbs energy | -2160.509358 |
| Thermal correction to Energy | 0.454386 |
| Thermal correction to Enthalpy | 0.455331 |
| Thermal correction to Gibbs energy | 0.363843 |
