| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc2c(cc1OCC)[nH]c(=S)n(c2=O)Cc3ccc(cc3)C(=O)NCc4ccc(cc4)Cl |
| Molar mass | 523.13326 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54052 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.528126 |
| InChI | InChI=1/C27H28ClN3O4S/c1-3-34-23-13-21-22(14-24(23)35-4-2)30-27(36)31(26(21)33)16-18-5-9-19(10-6-18)25(32)29-15-17-7-11-20(28)12-8-17/h5-14,27,30,36H,3-4,15-16H2,1-2H3,(H,29,32)/t27-/m0/s1/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2356.911253 |
| Input SMILES | CCOc1cc2c(cc1OCC)[nH]c(=S)n(c2=O)Cc1ccc(cc1)C(=O)NCc1ccc(cc1)Cl |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H28ClN3O4S/c1-3-34-23-13-21-22(14-24(23)35-4-2)30-27(36)31(26(21)33)16-18-5-9-19(10-6-18)25(32)29-15-17-7-11-20(28)12-8-17/h5-14,27,30,36H,3-4,15-16H2,1-2H3,(H,29,32)/t27-/m0/s1 |
| Total Energy | -2356.879736 |
| Entropy | 3.460037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2356.878792 |
| Standard InChI Key | InChIKey=QQPPRHBDBPPSPV-MHZLTWQESA-N |
| Final Isomeric SMILES | CCOc1cc2N[C@H](S)N(Cc3ccc(cc3)C(=O)NCc4ccc(Cl)cc4)C(=O)c2cc1OCC |
| SMILES | CCOc1cc2c(cc1OCC)N[C@@H](N(C2=O)Cc1ccc(cc1)C(=O)NCc1ccc(cc1)Cl)S |
| Gibbs energy | -2356.981953 |
| Thermal correction to Energy | 0.559643 |
| Thermal correction to Enthalpy | 0.560587 |
| Thermal correction to Gibbs energy | 0.457425 |
