| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OC(C)C)[C@H]2CC(=O)Nc3c2sc(c3c4ccccc4)C(=O)[O-] |
| Molar mass | 450.13752 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00202 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.476882 |
| InChI | InChI=1/C25H24NO5S/c1-4-30-19-12-16(10-11-18(19)31-14(2)3)17-13-20(27)26-22-21(15-8-6-5-7-9-15)24(25(28)29)32-23(17)22/h5-12,14,17H,4,13H2,1-3H3,(H,26,27)/t17-/m1/s1/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1786.531775 |
| Input SMILES | CCOc1cc(ccc1OC(C)C)[C@H]1CC(=O)Nc2c1sc(c2c1ccccc1)C(=O)[O-] |
| Number of orbitals | 532 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C25H24NO5S/c1-4-30-19-12-16(10-11-18(19)31-14(2)3)17-13-20(27)26-22-21(15-8-6-5-7-9-15)24(25(28)29)32-23(17)22/h5-12,14,17H,4,13H2,1-3H3,(H,26,27)/t17-/m1/s1 |
| Total Energy | -1786.503635 |
| Entropy | 3.089988D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1786.502691 |
| Standard InChI Key | InChIKey=VJTCHYUPUUWKSK-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(C)C)[C@H]2CC(=O)Nc3c2sc(C([O])=O)c3[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(C)C)[C@H]1CC(=O)N[C]2=C1S[C](=[C]2[C]1[CH][CH][CH][CH][CH]1)[C]([O])=O |
| Gibbs energy | -1786.594819 |
| Thermal correction to Energy | 0.505022 |
| Thermal correction to Enthalpy | 0.505966 |
| Thermal correction to Gibbs energy | 0.413838 |
