| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(n1)[C@H]2c3c(c4ccccc4[nH]3)CC[NH+]2Cc5cnn(c5)c6ccc(cc6)F |
| Molar mass | 438.2094 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21208 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.51159 |
| InChI | InChI=1/C27H25FN5/c1-18-5-4-8-25(30-18)27-26-23(22-6-2-3-7-24(22)31-26)13-14-32(27)16-19-15-29-33(17-19)21-11-9-20(28)10-12-21/h2-12,15,17,27,31-32H,13-14,16H2,1H3/t27-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1407.975322 |
| Input SMILES | Fc1ccc(cc1)n1ncc(c1)C[NH+]1CCc2c([C@@H]1c1cccc(n1)C)[nH]c1c2cccc1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C27H25FN5/c1-18-5-4-8-25(30-18)27-26-23(22-6-2-3-7-24(22)31-26)13-14-32(27)16-19-15-29-33(17-19)21-11-9-20(28)10-12-21/h2-12,15,17,27,31-32H,13-14,16H2,1H3/t27-/m0/s1 |
| Total Energy | -1407.950115 |
| Entropy | 2.872212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1407.949171 |
| Standard InChI Key | InChIKey=RQWVOTQKSQDYPM-MHZLTWQESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([N]1)[C@@H]2[NH](CCC3=C2N[C]4[CH][CH][CH][CH][C]34)C[C]5[CH][N]N([CH]5)[C]6[CH][CH][C](F)[CH][CH]6 |
| SMILES | C[C]1[CH][CH][CH][C]([N]1)[C@@H]1[NH](CC[C]2=C1N[C]1[C]2[CH][CH][CH][CH]1)C[C]1[CH][N][N@]([CH]1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1408.034806 |
| Thermal correction to Energy | 0.536797 |
| Thermal correction to Enthalpy | 0.537741 |
| Thermal correction to Gibbs energy | 0.452106 |
