| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1Cl)N(CC(=O)Nc2c(n(n(c2=O)c3ccccc3)C)C)S(=O)(=O)c4ccccc4 |
| Molar mass | 524.12851 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21644 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.511633 |
| InChI | InChI=1/C24H24N6O5S/c1-2-35-19-8-4-17(5-9-19)21-14-23(32)30(16-27-21)15-22(31)28-18-6-10-20(11-7-18)36(33,34)29-24-25-12-3-13-26-24/h3-13,16,21H,2,14-15H2,1H3,(H,28,31)(H,25,26,29)/t21-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2372.776584 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccccc1)c1cccc(c1C)Cl)Nc1c(=O)n(n(c1C)C)c1ccccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C24H24N6O5S/c1-2-35-19-8-4-17(5-9-19)21-14-23(32)30(16-27-21)15-22(31)28-18-6-10-20(11-7-18)36(33,34)29-24-25-12-3-13-26-24/h3-13,16,21H,2,14-15H2,1H3,(H,28,31)(H,25,26,29)/t21-/m0/s1 |
| Total Energy | -2372.745295 |
| Entropy | 3.367734D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2372.744351 |
| Standard InChI Key | InChIKey=UJZZLYLVHBDPKL-NRFANRHFSA-N |
| Final Isomeric SMILES | CN1N(C(=O)C(=C1C)NC(=O)CN(c2cccc(Cl)c2C)[S](O)(=O)c3ccccc3)c4ccccc4 |
| SMILES | O=C(CN([S@@](=O)(c1ccccc1)O)c1cccc(c1C)Cl)Nc1c(=O)n(n(c1C)C)c1ccccc1 |
| Gibbs energy | -2372.84476 |
| Thermal correction to Energy | 0.542922 |
| Thermal correction to Enthalpy | 0.543866 |
| Thermal correction to Gibbs energy | 0.443458 |
