| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)/C(=C\1/N(C(=O)[C@@H](S1)Cc2ccccc2Cl)c3ccc(cc3)Br)/C#N |
| Molar mass | 489.97535 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.38297 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.354455 |
| InChI | InChI=1/C21H16BrClN2O3S/c1-2-28-21(27)16(12-24)20-25(15-9-7-14(22)8-10-15)19(26)18(29-20)11-13-5-3-4-6-17(13)23/h3-10,18H,2,11H2,1H3/t18-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -4564.587754 |
| Input SMILES | CCOC(=O)/C(=C/1\S[C@H](C(=O)N1c1ccc(cc1)Br)Cc1ccccc1Cl)/C#N |
| Number of orbitals | 490 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C21H16BrClN2O3S/c1-2-28-21(27)16(12-24)20-25(15-9-7-14(22)8-10-15)19(26)18(29-20)11-13-5-3-4-6-17(13)23/h3-10,18H,2,11H2,1H3/t18-/m0/s1 |
| Total Energy | -4564.562157 |
| Entropy | 2.964816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4564.561213 |
| Standard InChI Key | InChIKey=GDIQDTMPRZILET-SFHVURJKSA-N |
| Final Isomeric SMILES | CCOC(=O)[C](C#N)[C]1S[C@@H](C[C]2[CH][CH][CH][CH][C]2Cl)C(=O)N1[C]3[CH][CH][C](Br)[CH][CH]3 |
| SMILES | CCOC(=O)[C]([C]1S[C@H](C(=O)N1[C]1[CH][CH][C]([CH][CH]1)Br)C[C]1[CH][CH][CH][CH][C]1Cl)C#N |
| Gibbs energy | -4564.649609 |
| Thermal correction to Energy | 0.380053 |
| Thermal correction to Enthalpy | 0.380997 |
| Thermal correction to Gibbs energy | 0.2926 |
