| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(n1)CC[NH2+]C[C@@H]2C=NN=C2c3ccc(cc3)c4ccccc4)C(F)(F)F |
| Molar mass | 438.19056 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.34976 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.472616 |
| InChI | InChI=1/C24H23F3N5/c1-16-13-21(24(25,26)27)31-22(30-16)11-12-28-14-20-15-29-32-23(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,15,20H,11-12,14,28H2,1H3/t20-/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1492.096008 |
| Input SMILES | Cc1nc(CC[NH2+]C[C@@H]2C=NN=C2c2ccc(cc2)c2ccccc2)nc(c1)C(F)(F)F |
| Number of orbitals | 526 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H23F3N5/c1-16-13-21(24(25,26)27)31-22(30-16)11-12-28-14-20-15-29-32-23(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,15,20H,11-12,14,28H2,1H3/t20-/m1/s1 |
| Total Energy | -1492.069318 |
| Entropy | 3.116988D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1492.068374 |
| Standard InChI Key | InChIKey=HBJPAKCXEGUWCF-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([N][C](CC[NH2]C[C@@H]2C=NN=C2[C]3[CH][CH][C]([CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)[N]1)C(F)(F)F |
| SMILES | C[C]1[N][C]([N][C]([CH]1)C(F)(F)F)CC[NH2]C[C@@H]1C=NN=C1[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1492.161307 |
| Thermal correction to Energy | 0.499306 |
| Thermal correction to Enthalpy | 0.50025 |
| Thermal correction to Gibbs energy | 0.407317 |
