| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1cccc(c1)N2C(=O)/C(=C/c3ccc(c(c3)OC)OCc4ccc(cc4)C)/SC2=S |
| Molar mass | 519.11742 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.15846 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.510339 |
| InChI | InChI=1/C28H25NO5S2/c1-4-33-27(31)21-6-5-7-22(16-21)29-26(30)25(36-28(29)35)15-20-12-13-23(24(14-20)32-3)34-17-19-10-8-18(2)9-11-19/h5-16H,4,17H2,1-3H3/b25-15- |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2298.1603 |
| Input SMILES | CCOC(=O)c1cccc(c1)N1C(=S)S/C(=C\c2ccc(c(c2)OC)OCc2ccc(cc2)C)/C1=O |
| Number of orbitals | 598 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C28H25NO5S2/c1-4-33-27(31)21-6-5-7-22(16-21)29-26(30)25(36-28(29)35)15-20-12-13-23(24(14-20)32-3)34-17-19-10-8-18(2)9-11-19/h5-16H,4,17H2,1-3H3/b25-15- |
| Total Energy | -2298.127858 |
| Entropy | 3.637934D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2298.126914 |
| Standard InChI Key | InChIKey=NAQCZJHMJAPIHZ-MYYYXRDXSA-N |
| Final Isomeric SMILES | CCOC(=O)c1cccc(c1)N2C(=S)S\C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)C2=O |
| SMILES | CCOC(=O)c1cccc(c1)N1C(=S)S/C(=C\c2ccc(c(c2)OC)OCc2ccc(cc2)C)/C1=O |
| Gibbs energy | -2298.235379 |
| Thermal correction to Energy | 0.542781 |
| Thermal correction to Enthalpy | 0.543725 |
| Thermal correction to Gibbs energy | 0.43526 |
