| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(OC(=C([C@H]1c2ccc(c(c2)OC)OC)C#N)N)SCc3c(c(cc(n3)C)C)C#N |
| Molar mass | 506.16239 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8665 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.521443 |
| InChI | InChI=1/C26H26N4O5S/c1-6-34-25(31)23-22(16-7-8-20(32-4)21(10-16)33-5)18(12-28)24(29)35-26(23)36-13-19-17(11-27)14(2)9-15(3)30-19/h7-10,22H,6,13,29H2,1-5H3/t22-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1988.777032 |
| Input SMILES | CCOC(=O)C1=C(SCc2nc(C)cc(c2C#N)C)OC(=C([C@H]1c1ccc(c(c1)OC)OC)C#N)N |
| Number of orbitals | 596 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H26N4O5S/c1-6-34-25(31)23-22(16-7-8-20(32-4)21(10-16)33-5)18(12-28)24(29)35-26(23)36-13-19-17(11-27)14(2)9-15(3)30-19/h7-10,22H,6,13,29H2,1-5H3/t22-/m1/s1 |
| Total Energy | -1988.742133 |
| Entropy | 3.661815D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1988.741189 |
| Standard InChI Key | InChIKey=NLIIQHZPNGOUJV-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(OC(=C(C#N)[C@H]1c2ccc(OC)c(OC)c2)N)SCc3nc(C)cc(C)c3C#N |
| SMILES | CCOC(=O)C1=C(SCc2nc(C)cc(c2C#N)C)OC(=C([C@H]1c1ccc(c(c1)OC)OC)C#N)N |
| Gibbs energy | -1988.850366 |
| Thermal correction to Energy | 0.556342 |
| Thermal correction to Enthalpy | 0.557286 |
| Thermal correction to Gibbs energy | 0.448109 |
