| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(C)/C(=C/C1=CSC2=NC(=C([C@H](N12)c3cc(ccc3C)C)C(=O)OCC)C(F)(F)F)/[O-] |
| Molar mass | 480.15687 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.88307 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.486009 |
| InChI | InChI=1/C23H25F3N3O3S/c1-6-28(5)17(30)11-15-12-33-22-27-20(23(24,25)26)18(21(31)32-7-2)19(29(15)22)16-10-13(3)8-9-14(16)4/h8-12,19H,6-7H2,1-5H3/t19-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1968.81911 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c1cc(C)ccc1C)C(=CS2)/C=C(/N(CC)C)\[O-])C(F)(F)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H25F3N3O3S/c1-6-28(5)17(30)11-15-12-33-22-27-20(23(24,25)26)18(21(31)32-7-2)19(29(15)22)16-10-13(3)8-9-14(16)4/h8-12,19H,6-7H2,1-5H3/t19-/m1/s1 |
| Total Energy | -1968.787557 |
| Entropy | 3.336944D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1968.786612 |
| Standard InChI Key | InChIKey=PPMZKNVAIXLYDC-LJQANCHMSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C([N][C]2SC=C([CH][C]([O])N(C)CC)N2[C@@H]1[C]3[CH][C](C)[CH][CH][C]3C)C(F)(F)F |
| SMILES | CCOC(=O)C1=[C]([N][C]2[N]([C@@H]1[C]1[CH][C]([CH][CH][C]1C)C)[C](=CS2)[CH][C]([O])N(CC)C)C(F)(F)F |
| Gibbs energy | -1968.886103 |
| Thermal correction to Energy | 0.517563 |
| Thermal correction to Enthalpy | 0.518507 |
| Thermal correction to Gibbs energy | 0.419016 |
