| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(c2C[NH2+]CCNc3ccc(cc3)[N+](=O)[O-])OCc4ccc(cc4)F |
| Molar mass | 446.188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2284 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.508187 |
| InChI | InChI=1/C26H25FN3O3/c27-21-8-5-19(6-9-21)18-33-26-14-7-20-3-1-2-4-24(20)25(26)17-28-15-16-29-22-10-12-23(13-11-22)30(31)32/h1-14,29H,15-18,28H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1485.675253 |
| Input SMILES | Fc1ccc(cc1)COc1ccc2c(c1C[NH2+]CCNc1ccc(cc1)[N+](=O)[O-])cccc2 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H25FN3O3/c27-21-8-5-19(6-9-21)18-33-26-14-7-20-3-1-2-4-24(20)25(26)17-28-15-16-29-22-10-12-23(13-11-22)30(31)32/h1-14,29H,15-18,28H2 |
| Total Energy | -1485.648308 |
| Entropy | 3.098038D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1485.647363 |
| Standard InChI Key | InChIKey=VBDNBGXZTLRHPW-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)NCC[NH2]C[C]2[C]([CH][CH][C]3C=CC=C[C]23)OC[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CO[C]1[CH][CH][C]2[C]([C]1C[NH2]CCN[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1485.739731 |
| Thermal correction to Energy | 0.535133 |
| Thermal correction to Enthalpy | 0.536077 |
| Thermal correction to Gibbs energy | 0.443709 |
