| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@@H]1[C@@H](C(=C(N=C1[O-])SCC(=O)Nc2cccc(c2)Cl)C#N)c3ccc(cc3)Cl |
| Molar mass | 488.02386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60418 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.370764 |
| InChI | InChI=1/C22H16Cl2N3O4S/c1-31-22(30)19-18(12-5-7-13(23)8-6-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-4-2-3-14(24)9-15/h2-9,18-19H,11H2,1H3,(H,26,28)/t18-,19-/m1/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2621.395399 |
| Input SMILES | COC(=O)[C@H]1C(=NC(=C([C@H]1c1ccc(cc1)Cl)C#N)SCC(=O)Nc1cccc(c1)Cl)[O-] |
| Number of orbitals | 524 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C22H16Cl2N3O4S/c1-31-22(30)19-18(12-5-7-13(23)8-6-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-4-2-3-14(24)9-15/h2-9,18-19H,11H2,1H3,(H,26,28)/t18-,19-/m1/s1 |
| Total Energy | -2621.367025 |
| Entropy | 3.222036D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2621.366081 |
| Standard InChI Key | InChIKey=QIJFCYOMJRVWFE-RTBURBONSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H]1[C@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C](C#N)[C]([N]C1=O)SCC(=O)N[C]3[CH][CH][CH][C](Cl)[CH]3 |
| SMILES | COC(=O)[C@H]1[C](=O)[N][C]([C]([C@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)C#N)SCC(=O)N[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -2621.462146 |
| Thermal correction to Energy | 0.399139 |
| Thermal correction to Enthalpy | 0.400083 |
| Thermal correction to Gibbs energy | 0.304018 |
