| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)/C(=C/2\N(C(=CS2)NC(=O)CSc3nc4ccccc4o3)c5ccccc5)/C#N |
| Molar mass | 510.08203 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98623 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.42654 |
| InChI | InChI=1/C27H20N4O3S2/c28-15-20(25(33)18-9-3-1-4-10-18)26-31(19-11-5-2-6-12-19)23(16-35-26)30-24(32)17-36-27-29-21-13-7-8-14-22(21)34-27/h1-14,16,20,26H,17H2,(H,30,32)/t20-,26+/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2269.881217 |
| Input SMILES | N#C/C(=c/1\scc(n1c1ccccc1)NC(=O)CSc1nc2c(o1)cccc2)/C(=O)c1ccccc1 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H20N4O3S2/c28-15-20(25(33)18-9-3-1-4-10-18)26-31(19-11-5-2-6-12-19)23(16-35-26)30-24(32)17-36-27-29-21-13-7-8-14-22(21)34-27/h1-14,16,20,26H,17H2,(H,30,32)/t20-,26+/m0/s1 |
| Total Energy | -2269.852307 |
| Entropy | 3.257857D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2269.851363 |
| Standard InChI Key | InChIKey=JWCNCLVZDXOHES-RXFWQSSRSA-N |
| Final Isomeric SMILES | O=C(CSc1oc2ccccc2n1)NC3=CS[C@H]([C@@H](C#N)C(=O)c4ccccc4)N3c5ccccc5 |
| SMILES | N#C[C@H]([C@H]1SC=C(N1c1ccccc1)NC(=O)CSc1nc2c(o1)cccc2)C(=O)c1ccccc1 |
| Gibbs energy | -2269.948496 |
| Thermal correction to Energy | 0.455451 |
| Thermal correction to Enthalpy | 0.456395 |
| Thermal correction to Gibbs energy | 0.359261 |
