| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@@H]2[C@@H](C(=O)NC(=C2C#N)SCC(=O)Nc3nc4ccccc4s3)C#N)Cl |
| Molar mass | 479.02775 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27711 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.350345 |
| InChI | InChI=1/C22H14ClN5O2S2/c23-15-6-2-1-5-12(15)19-13(9-24)20(30)28-21(14(19)10-25)31-11-18(29)27-22-26-16-7-3-4-8-17(16)32-22/h1-8,13,19H,11H2,(H,28,30)(H,26,27,29)/t13-,19+/m0/s1/f/h27-28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2517.391587 |
| Input SMILES | N#C[C@@H]1C(=O)NC(=C([C@@H]1c1ccccc1Cl)C#N)SCC(=O)Nc1nc2c(s1)cccc2 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C22H14ClN5O2S2/c23-15-6-2-1-5-12(15)19-13(9-24)20(30)28-21(14(19)10-25)31-11-18(29)27-22-26-16-7-3-4-8-17(16)32-22/h1-8,13,19H,11H2,(H,28,30)(H,26,27,29)/t13-,19+/m0/s1 |
| Total Energy | -2517.364929 |
| Entropy | 3.045916D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2517.363985 |
| Standard InChI Key | InChIKey=SHBKOXNXGIGMNI-ORAYPTAESA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][CH][C]1[C@@H]2[C@H](C#N)C(=O)NC(=C2C#N)SCC(=O)NC3=N[C]4[CH][CH][CH][CH][C]4S3 |
| SMILES | N#C[C@@H]1C(=O)NC(=C([C@@H]1[C]1[CH][CH][CH][CH][C]1Cl)C#N)SCC(=O)NC1=N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -2517.454799 |
| Thermal correction to Energy | 0.377003 |
| Thermal correction to Enthalpy | 0.377947 |
| Thermal correction to Gibbs energy | 0.287133 |
