| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N2C=C([C@@H](N2)c3cccc(c3)F)CN4CCN(CC4)C(=O)c5[n-]ncn5 |
| Molar mass | 446.21046 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.64228 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.505244 |
| InChI | InChI=1/C24H25FN7O/c1-17-4-2-7-21(12-17)32-15-19(22(29-32)18-5-3-6-20(25)13-18)14-30-8-10-31(11-9-30)24(33)23-26-16-27-28-23/h2-7,12-13,15-16,22,29H,8-11,14H2,1H3/t22-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1478.275654 |
| Input SMILES | Fc1cccc(c1)[C@@H]1NN(C=C1CN1CCN(CC1)C(=O)c1[n-]ncn1)c1cccc(c1)C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H25FN7O/c1-17-4-2-7-21(12-17)32-15-19(22(29-32)18-5-3-6-20(25)13-18)14-30-8-10-31(11-9-30)24(33)23-26-16-27-28-23/h2-7,12-13,15-16,22,29H,8-11,14H2,1H3/t22-/m0/s1 |
| Total Energy | -1478.249105 |
| Entropy | 3.091833D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1478.24816 |
| Standard InChI Key | InChIKey=RIMNWXZSVIPMKW-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N2N[C@@H]([C]3[CH][CH][CH][C](F)[CH]3)C(=C2)CN4CCN(CC4)C(=O)[C]5[N][CH][N][N]5 |
| SMILES | F[C]1[CH][CH][CH][C]([CH]1)[C@@H]1NN(C=C1CN1CCN(CC1)C(=O)[C]1[N][N][CH][N]1)[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1478.340343 |
| Thermal correction to Energy | 0.531794 |
| Thermal correction to Enthalpy | 0.532738 |
| Thermal correction to Gibbs energy | 0.440555 |
