| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3ccc(cc3)C(C)C)C(=CS2)/C=C(/N4CCOCC4)\[O-])C(F)(F)F |
| Molar mass | 522.16744 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.74457 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.532999 |
| InChI | InChI=1/C25H27F3N3O4S/c1-4-35-23(33)20-21(17-7-5-16(6-8-17)15(2)3)31-18(13-19(32)30-9-11-34-12-10-30)14-36-24(31)29-22(20)25(26,27)28/h5-8,13-15,21H,4,9-12H2,1-3H3/t21-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2120.538937 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c1ccc(cc1)C(C)C)C(=CS2)/C=C(/N1CCOCC1)\[O-])C(F)(F)F |
| Number of orbitals | 598 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C25H27F3N3O4S/c1-4-35-23(33)20-21(17-7-5-16(6-8-17)15(2)3)31-18(13-19(32)30-9-11-34-12-10-30)14-36-24(31)29-22(20)25(26,27)28/h5-8,13-15,21H,4,9-12H2,1-3H3/t21-/m1/s1 |
| Total Energy | -2120.506675 |
| Entropy | 3.414959D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2120.505731 |
| Standard InChI Key | InChIKey=AJOIIJDETNQJKT-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C]([N][C]2SC=C([CH][C]([O])N3CCOCC3)N2[C@@H]1[C]4[CH][CH][C]([CH][CH]4)C(C)C)C(F)(F)F |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C](=CS2)[CH][C]([O])N1CCOCC1)C(F)(F)F)=O |
| Gibbs energy | -2120.607548 |
| Thermal correction to Energy | 0.565261 |
| Thermal correction to Enthalpy | 0.566205 |
| Thermal correction to Gibbs energy | 0.464388 |
