| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@H](c2ccccc2C)N(c3ccccc3Cl)C(=O)C=C(C)C |
| Molar mass | 524.15366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68203 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.558649 |
| InChI | InChI=1/C26H34N6O3S/c1-16-6-9-18(10-7-16)22-23(29-26(2,3)4)32-24(28-22)36-25(30-32)31(5)14-21(33)27-13-17-8-11-19-20(12-17)35-15-34-19/h6-12,22-24,28-29H,13-15H2,1-5H3,(H,27,33)/t22-,23-,24-/m1/s1/f/h27H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2341.929289 |
| Input SMILES | CC(=CC(=O)N(c1ccccc1Cl)[C@@H](c1ccccc1C)C(=O)NCS(=O)(=O)c1ccc(cc1)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H34N6O3S/c1-16-6-9-18(10-7-16)22-23(29-26(2,3)4)32-24(28-22)36-25(30-32)31(5)14-21(33)27-13-17-8-11-19-20(12-17)35-15-34-19/h6-12,22-24,28-29H,13-15H2,1-5H3,(H,27,33)/t22-,23-,24-/m1/s1 |
| Total Energy | -2341.89594 |
| Entropy | 3.502599D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2341.894996 |
| Standard InChI Key | InChIKey=NWKLMRLTSVMIQP-WXFUMESZSA-N |
| Final Isomeric SMILES | CC(C)=CC(=O)N([C@H](C(=O)NC[S](O)(=O)c1ccc(C)cc1)c2ccccc2C)c3ccccc3Cl |
| SMILES | CC(=CC(=O)N(c1ccccc1Cl)[C@@H](c1ccccc1C)C(=O)NC[S@@](=O)(c1ccc(cc1)C)O)C |
| Gibbs energy | -2341.999426 |
| Thermal correction to Energy | 0.591998 |
| Thermal correction to Enthalpy | 0.592942 |
| Thermal correction to Gibbs energy | 0.488511 |
