| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)N\2C(=O)[C@@H](S/C2=C(\C#N)/C(=O)Nc3ccccc3OC)Cc4ccc(cc4)Cl |
| Molar mass | 519.10196 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31521 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.47524 |
| InChI | InChI=1/C27H22ClN3O4S/c1-34-20-13-11-19(12-14-20)31-26(33)24(15-17-7-9-18(28)10-8-17)36-27(31)21(16-29)25(32)30-22-5-3-4-6-23(22)35-2/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-21+/t24-/m0/s1/f/h30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2354.563256 |
| Input SMILES | N#C/C(=C/1\S[C@H](C(=O)N1c1ccc(cc1)OC)Cc1ccc(cc1)Cl)/C(=O)Nc1ccccc1OC |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H22ClN3O4S/c1-34-20-13-11-19(12-14-20)31-26(33)24(15-17-7-9-18(28)10-8-17)36-27(31)21(16-29)25(32)30-22-5-3-4-6-23(22)35-2/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-21+/t24-/m0/s1 |
| Total Energy | -2354.532208 |
| Entropy | 3.407178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2354.531264 |
| Standard InChI Key | InChIKey=OCOSJSAOIMGGTP-XYZDCVNTSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)N2C(=O)[C@H](Cc3ccc(Cl)cc3)S\C2=C(/C#N)C(=O)Nc4ccccc4OC |
| SMILES | N#C/C(=C/1\S[C@H](C(=O)N1c1ccc(cc1)OC)Cc1ccc(cc1)Cl)/C(=O)Nc1ccccc1OC |
| Gibbs energy | -2354.632849 |
| Thermal correction to Energy | 0.506288 |
| Thermal correction to Enthalpy | 0.507232 |
| Thermal correction to Gibbs energy | 0.405647 |
