| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OCC=C)[C@@H]2CC(=O)Nc3c2sc(c3c4ccc(cc4)Cl)C(=O)[O-] |
| Molar mass | 468.06725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94215 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.412458 |
| InChI | InChI=1/C24H19ClNO5S/c1-3-10-31-18-11-14(6-9-17(18)30-2)16-12-19(27)26-21-20(13-4-7-15(25)8-5-13)23(24(28)29)32-22(16)21/h3-9,11,16H,1,10,12H2,2H3,(H,26,27)/t16-/m0/s1/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2205.265141 |
| Input SMILES | C=CCOc1cc(ccc1OC)[C@@H]1CC(=O)Nc2c1sc(c2c1ccc(cc1)Cl)C(=O)[O-] |
| Number of orbitals | 526 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C24H19ClNO5S/c1-3-10-31-18-11-14(6-9-17(18)30-2)16-12-19(27)26-21-20(13-4-7-15(25)8-5-13)23(24(28)29)32-22(16)21/h3-9,11,16H,1,10,12H2,2H3,(H,26,27)/t16-/m0/s1 |
| Total Energy | -2205.237667 |
| Entropy | 3.057656D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2205.236723 |
| Standard InChI Key | InChIKey=GFBDVVUNVMIJOR-INIZCTEOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OCC=C)[C@@H]2CC(=O)Nc3c2sc(C([O])=O)c3[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | C=CCO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1CC(=O)N[C]2=C1S[C](=[C]2[C]1[CH][CH][C]([CH][CH]1)Cl)[C]([O])=O |
| Gibbs energy | -2205.327887 |
| Thermal correction to Energy | 0.439932 |
| Thermal correction to Enthalpy | 0.440876 |
| Thermal correction to Gibbs energy | 0.349712 |
