| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)N/C(=C/C1=CSC2=NC(=C([C@@H](N12)c3ccccc3Cl)C(=O)OCC)C(F)(F)F)/[O-] |
| Molar mass | 500.10225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.75845 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.447073 |
| InChI | InChI=1/C22H22ClF3N3O3S/c1-4-12(3)27-16(30)10-13-11-33-21-28-19(22(24,25)26)17(20(31)32-5-2)18(29(13)21)14-8-6-7-9-15(14)23/h6-12,18,27H,4-5H2,1-3H3/t12-,18+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2388.735819 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@H]1c1ccccc1Cl)C(=CS2)/C=C(/N[C@@H](CC)C)\[O-])C(F)(F)F |
| Number of orbitals | 547 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H22ClF3N3O3S/c1-4-12(3)27-16(30)10-13-11-33-21-28-19(22(24,25)26)17(20(31)32-5-2)18(29(13)21)14-8-6-7-9-15(14)23/h6-12,18,27H,4-5H2,1-3H3/t12-,18+/m1/s1 |
| Total Energy | -2388.705224 |
| Entropy | 3.262150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2388.70428 |
| Standard InChI Key | InChIKey=JRSOHZCGPHCTOM-XIKOKIGWSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C([N][C]2SC=C([CH][C]([O])N[C@H](C)CC)N2[C@H]1[C]3[CH][CH][CH][CH][C]3Cl)C(F)(F)F |
| SMILES | CCOC(=O)C1=[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][CH][C]1Cl)[C](=CS2)[CH][C]([O])N[C@@H](CC)C)C(F)(F)F |
| Gibbs energy | -2388.801541 |
| Thermal correction to Energy | 0.477667 |
| Thermal correction to Enthalpy | 0.478611 |
| Thermal correction to Gibbs energy | 0.381351 |
