| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nc4ccc(cc4s3)Cl)[O-])C(=O)c5cccc(c5)OCC |
| Molar mass | 517.09888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24227 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.473104 |
| InChI | InChI=1/C28H22ClN2O4S/c1-3-16-8-10-17(11-9-16)24-23(25(32)18-6-5-7-20(14-18)35-4-2)26(33)27(34)31(24)28-30-21-13-12-19(29)15-22(21)36-28/h5-15,24H,3-4H2,1-2H3/t24-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2338.04103 |
| Input SMILES | CCOc1cccc(c1)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)CC)c1nc2c(s1)cc(cc2)Cl |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C28H22ClN2O4S/c1-3-16-8-10-17(11-9-16)24-23(25(32)18-6-5-7-20(14-18)35-4-2)26(33)27(34)31(24)28-30-21-13-12-19(29)15-22(21)36-28/h5-15,24H,3-4H2,1-2H3/t24-/m0/s1 |
| Total Energy | -2338.010722 |
| Entropy | 3.302767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2338.009778 |
| Standard InChI Key | InChIKey=BPHNURWMDAKKLD-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)C(=O)[C]2[C@H]([C]3[CH][CH][C]([CH][CH]3)CC)N(C(=O)C2=O)C4=N[C]5[CH][CH][C](Cl)[CH][C]5S4 |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][C]([CH][CH]1)CC)C1=N[C]2[C]([CH][C]([CH][CH]2)Cl)S1)=O |
| Gibbs energy | -2338.10825 |
| Thermal correction to Energy | 0.503413 |
| Thermal correction to Enthalpy | 0.504357 |
| Thermal correction to Gibbs energy | 0.405885 |
