| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Cl)n2cccc2/C=C/3\C(=O)N(/C(=N/c4ccccc4)/S3)Cc5ccc(cc5)OC |
| Molar mass | 513.12778 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49506 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.502734 |
| InChI | InChI=1/C29H26ClN3O2S/c1-20-10-13-24(17-26(20)30)32-16-6-9-23(32)18-27-28(34)33(19-21-11-14-25(35-2)15-12-21)29(36-27)31-22-7-4-3-5-8-22/h3-8,10-18,23H,9,19H2,1-2H3/b27-18+,31-29?/t23-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2281.706066 |
| Input SMILES | COc1ccc(cc1)CN1/C(=N/c2ccccc2)/S/C(=C/c2cccn2c2ccc(c(c2)Cl)C)/C1=O |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C29H26ClN3O2S/c1-20-10-13-24(17-26(20)30)32-16-6-9-23(32)18-27-28(34)33(19-21-11-14-25(35-2)15-12-21)29(36-27)31-22-7-4-3-5-8-22/h3-8,10-18,23H,9,19H2,1-2H3/b27-18+,31-29?/t23-/m1/s1 |
| Total Energy | -2281.676164 |
| Entropy | 3.343284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2281.675219 |
| Standard InChI Key | InChIKey=DHBCRSBPKACQSI-ZNBWLMRTSA-N |
| Final Isomeric SMILES | COc1ccc(CN2C(=O)C(/SC2=Nc3ccccc3)=C\[C@H]4CC=CN4c5ccc(C)c(Cl)c5)cc1 |
| SMILES | COc1ccc(cc1)CN1/C(=N/c2ccccc2)/S/C(=C/[C@H]2CC=CN2c2ccc(c(c2)Cl)C)/C1=O |
| Gibbs energy | -2281.774899 |
| Thermal correction to Energy | 0.532637 |
| Thermal correction to Enthalpy | 0.533581 |
| Thermal correction to Gibbs energy | 0.433901 |
