| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C(=N/C2=NN3[C@H](C=C(N=C3N2)c4ccccc4)c5ccc(cc5)F)/[O-] |
| Molar mass | 436.15736 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.28445 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.429212 |
| InChI | InChI=1/C26H19FN5O/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18/h1-17,23H,(H,28,29,30,33)/b16-11+/t23-/m1/s1/f/h30H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1441.775019 |
| Input SMILES | [O-]/C(=N\C1=NN2C(=NC(=C[C@@H]2c2ccc(cc2)F)c2ccccc2)N1)/C=C/c1ccccc1 |
| Number of orbitals | 533 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C26H19FN5O/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18/h1-17,23H,(H,28,29,30,33)/b16-11+/t23-/m1/s1 |
| Total Energy | -1441.750153 |
| Entropy | 2.925105D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.749209 |
| Standard InChI Key | InChIKey=FONRWZLXXSNUIB-UUFSLDAJSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H]2C=C([N][C]3N[C]([N]N23)[N]C(=O)\C=C\[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=[C]([N][C]1[N][N@@]2[C]([N][C](=C[C@@H]2[C]2[CH][CH][C]([CH][CH]2)F)[C]2[CH][CH][CH][CH][CH]2)N1)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1441.836421 |
| Thermal correction to Energy | 0.454078 |
| Thermal correction to Enthalpy | 0.455022 |
| Thermal correction to Gibbs energy | 0.367811 |
