| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3ccccc3Cl)C(=CS2)/C=C(/N4CCCC4)\[O-])C(F)(F)F |
| Molar mass | 498.0866 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.62892 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.425926 |
| InChI | InChI=1/C22H20ClF3N3O3S/c1-2-32-20(31)17-18(14-7-3-4-8-15(14)23)29-13(11-16(30)28-9-5-6-10-28)12-33-21(29)27-19(17)22(24,25)26/h3-4,7-8,11-12,18H,2,5-6,9-10H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2387.581322 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c1ccccc1Cl)C(=CS2)/C=C(/N1CCCC1)\[O-])C(F)(F)F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H20ClF3N3O3S/c1-2-32-20(31)17-18(14-7-3-4-8-15(14)23)29-13(11-16(30)28-9-5-6-10-28)12-33-21(29)27-19(17)22(24,25)26/h3-4,7-8,11-12,18H,2,5-6,9-10H2,1H3/t18-/m1/s1 |
| Total Energy | -2387.552649 |
| Entropy | 3.116150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2387.551705 |
| Standard InChI Key | InChIKey=QYJCNLPJICVGJH-GOSISDBHSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C]([N][C]2SC=C([CH][C]([O])N3CCCC3)N2[C@@H]1[C]4[CH][CH][CH][CH][C]4Cl)C(F)(F)F |
| SMILES | CCOC(=O)[C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][CH][CH][C]1Cl)[C](=CS2)[CH][C]([O])N1CCCC1)C(F)(F)F |
| Gibbs energy | -2387.644613 |
| Thermal correction to Energy | 0.454599 |
| Thermal correction to Enthalpy | 0.455543 |
| Thermal correction to Gibbs energy | 0.362635 |
