| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1[C@@H]2C(=C(OC3=C2S(=O)(=O)N(c4c3cccc4)Cc5ccc(cc5)F)N)C#N |
| Molar mass | 503.13151 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22051 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.479322 |
| InChI | InChI=1/C27H23FN3O4S/c1-2-34-23-10-6-4-8-20(23)24-21(15-29)27(30)35-25-19-7-3-5-9-22(19)31(36(32,33)26(24)25)16-17-11-13-18(28)14-12-17/h3-14,24H,2,16,30H2,1H3,(H,32,33)/t24-/m1/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1994.411231 |
| Input SMILES | CCOc1ccccc1[C@@H]1C(=C(N)OC2=C1S(=O)(=O)N(c1c2cccc1)Cc1ccc(cc1)F)C#N |
| Number of orbitals | 588 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H23FN3O4S/c1-2-34-23-10-6-4-8-20(23)24-21(15-29)27(30)35-25-19-7-3-5-9-22(19)31(36(32,33)26(24)25)16-17-11-13-18(28)14-12-17/h3-14,24H,2,16,30H2,1H3,(H,32,33)/t24-/m1/s1 |
| Total Energy | -1994.382148 |
| Entropy | 3.148248D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1994.381203 |
| Standard InChI Key | InChIKey=JNEOBJCGEFWLMO-XMMPIXPASA-N |
| Final Isomeric SMILES | CCOc1ccccc1[C@@H]2C(=C(N)OC3=C2[S](O)(=O)N(Cc4ccc(F)cc4)c5ccccc35)C#N |
| SMILES | CCOc1ccccc1[C@@H]1C(=C(N)OC2=C1[S@@](=O)(O)N(c1c2cccc1)Cc1ccc(cc1)F)C#N |
| Gibbs energy | -1994.475068 |
| Thermal correction to Energy | 0.508406 |
| Thermal correction to Enthalpy | 0.50935 |
| Thermal correction to Gibbs energy | 0.415485 |
