| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3ccccc3)C(=CS2)/C=C(/NCc4ccc(cc4)F)\[O-])C |
| Molar mass | 464.14442 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.21151 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.469353 |
| InChI | InChI=1/C25H23FN3O3S/c1-3-32-24(31)22-16(2)28-25-29(23(22)18-7-5-4-6-8-18)20(15-33-25)13-21(30)27-14-17-9-11-19(26)12-10-17/h4-13,15,23,27H,3,14H2,1-2H3/t23-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1844.540928 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@@H]1c1ccccc1)C(=CS2)/C=C(/NCc1ccc(cc1)F)\[O-] |
| Number of orbitals | 545 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H23FN3O3S/c1-3-32-24(31)22-16(2)28-25-29(23(22)18-7-5-4-6-8-18)20(15-33-25)13-21(30)27-14-17-9-11-19(26)12-10-17/h4-13,15,23,27H,3,14H2,1-2H3/t23-/m1/s1 |
| Total Energy | -1844.512447 |
| Entropy | 3.149958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1844.511502 |
| Standard InChI Key | InChIKey=QEBBOVLUAJTDQR-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NC[C]3[CH][CH][C](F)[CH][CH]3)N2[C@@H]1[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][CH][CH][CH]1)[C](=CS2)[CH][C]([O])NC[C]1[CH][CH][C]([CH][CH]1)F)C)=O |
| Gibbs energy | -1844.605418 |
| Thermal correction to Energy | 0.497835 |
| Thermal correction to Enthalpy | 0.498779 |
| Thermal correction to Gibbs energy | 0.404863 |
