| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2NC(=O)CS[C@H]3N=C4c5ccccc5N=C4C(=O)N3c6ccccc6F |
| Molar mass | 494.12128 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.44499 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.44569 |
| InChI | InChI=1/C28H21FN4O2S/c29-20-12-4-6-15-23(20)33-27(35)26-25(19-11-3-5-13-22(19)31-26)32-28(33)36-16-24(34)30-21-14-7-9-17-8-1-2-10-18(17)21/h1-15,17-18,28H,16H2,(H,30,34)/t17-,18-,28-/m0/s1/f/h30H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1935.405306 |
| Input SMILES | O=C(Nc1cccc2c1cccc2)CS[C@H]1N=C2C(=Nc3c2cccc3)C(=O)N1c1ccccc1F |
| Number of orbitals | 582 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C28H21FN4O2S/c29-20-12-4-6-15-23(20)33-27(35)26-25(19-11-3-5-13-22(19)31-26)32-28(33)36-16-24(34)30-21-14-7-9-17-8-1-2-10-18(17)21/h1-15,17-18,28H,16H2,(H,30,34)/t17-,18-,28-/m0/s1 |
| Total Energy | -1935.378262 |
| Entropy | 3.086332D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.377317 |
| Standard InChI Key | InChIKey=UVJRQPCKWBMVFJ-RAALOAAWSA-N |
| Final Isomeric SMILES | Fc1ccccc1N2[C@@H](SCC(=O)NC3=CC=C[C@@H]4C=CC=C[C@H]34)N=C5c6ccccc6N=C5C2=O |
| SMILES | O=C(NC1=CC=C[C@H]2[C@@H]1C=CC=C2)CS[C@H]1N=C2C(=Nc3c2cccc3)C(=O)N1c1ccccc1F |
| Gibbs energy | -1935.469336 |
| Thermal correction to Energy | 0.472734 |
| Thermal correction to Enthalpy | 0.473678 |
| Thermal correction to Gibbs energy | 0.38166 |
