| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]C(=O)[C@@H]3[C@H](N=C(NC3=c2c1)Nc4nc5ccccc5o4)c6ccc(cc6)F |
| Molar mass | 426.13663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.12524 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.404287 |
| InChI | InChI=1/C24H17FN5O2/c25-14-11-9-13(10-12-14)20-19-21(15-5-1-2-6-16(15)26-22(19)31)29-23(28-20)30-24-27-17-7-3-4-8-18(17)32-24/h1-12,19-20H,(H,26,31)(H2,27,28,29,30)/t19-,20-/m1/s1/f/h26,29-30H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1439.560834 |
| Input SMILES | Fc1ccc(cc1)[C@H]1N=C(Nc2nc3c(o2)cccc3)NC2=c3c(=[NH+]C(=O)[C@H]12)cccc3 |
| Number of orbitals | 514 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C24H17FN5O2/c25-14-11-9-13(10-12-14)20-19-21(15-5-1-2-6-16(15)26-22(19)31)29-23(28-20)30-24-27-17-7-3-4-8-18(17)32-24/h1-12,19-20H,(H,26,31)(H2,27,28,29,30)/t19-,20-/m1/s1 |
| Total Energy | -1439.538445 |
| Entropy | 2.636156D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1439.537501 |
| Standard InChI Key | InChIKey=YWZRXIIPPLTCPK-WOJBJXKFSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H]2N=C(N[C]3[C]4C=C[CH][CH][C]4NC(=O)[C@H]23)NC5=N[C]6[CH][CH][CH][CH][C]6O5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H]1N=C(NC2=N[C]3[C]([CH][CH][CH][CH]3)O2)[NH][C]2[C]3[C]([CH][CH][CH]=[CH]3)NC(=O)[C@H]12 |
| Gibbs energy | -1439.616098 |
| Thermal correction to Energy | 0.426675 |
| Thermal correction to Enthalpy | 0.427619 |
| Thermal correction to Gibbs energy | 0.349023 |
