| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1Cl)c(c(o2)C(=O)Oc3ccc4c(c3)OC(=C([C@@H]4c5ccc(cc5)SC)C#N)N)C |
| Molar mass | 516.09106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60201 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.461174 |
| InChI | InChI=1/C28H21ClN2O4S/c1-14-10-23-20(12-22(14)29)15(2)26(34-23)28(32)33-17-6-9-19-24(11-17)35-27(31)21(13-30)25(19)16-4-7-18(36-3)8-5-16/h4-12,25H,31H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2337.434288 |
| Input SMILES | CSc1ccc(cc1)[C@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1oc2c(c1C)cc(c(c2)C)Cl)C#N |
| Number of orbitals | 590 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C28H21ClN2O4S/c1-14-10-23-20(12-22(14)29)15(2)26(34-23)28(32)33-17-6-9-19-24(11-17)35-27(31)21(13-30)25(19)16-4-7-18(36-3)8-5-16/h4-12,25H,31H2,1-3H3/t25-/m1/s1 |
| Total Energy | -2337.403396 |
| Entropy | 3.378568D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2337.402451 |
| Standard InChI Key | InChIKey=YMLNSPVEGPIZNY-RUZDIDTESA-N |
| Final Isomeric SMILES | CSc1ccc(cc1)[C@@H]2c3ccc(OC(=O)c4oc5cc(C)c(Cl)cc5c4C)cc3OC(=C2C#N)N |
| SMILES | CSc1ccc(cc1)[C@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1oc2c(c1C)cc(c(c2)C)Cl)C#N |
| Gibbs energy | -2337.503183 |
| Thermal correction to Energy | 0.492066 |
| Thermal correction to Enthalpy | 0.49301 |
| Thermal correction to Gibbs energy | 0.392279 |
