| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2[C@H]([NH+]=C(N2c3ccccc3)c4ccccc4)n5c6ccccc6nn5 |
| Molar mass | 430.20317 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36256 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.498972 |
| InChI | InChI=1/C28H24N5/c1-20-16-18-21(19-17-20)26-28(33-25-15-9-8-14-24(25)30-31-33)29-27(22-10-4-2-5-11-22)32(26)23-12-6-3-7-13-23/h2-19,26,28-29H,1H3/t26-,28+/m0/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1345.834792 |
| Input SMILES | Cc1ccc(cc1)[C@@H]1N(c2ccccc2)C(=[NH+][C@@H]1n1nnc2c1cccc2)c1ccccc1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C28H24N5/c1-20-16-18-21(19-17-20)26-28(33-25-15-9-8-14-24(25)30-31-33)29-27(22-10-4-2-5-11-22)32(26)23-12-6-3-7-13-23/h2-19,26,28-29H,1H3/t26-,28+/m0/s1 |
| Total Energy | -1345.810208 |
| Entropy | 2.820426D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1345.809264 |
| Standard InChI Key | InChIKey=BPHUEHSIUAZSBL-XTEPFMGCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C@H](N[C]([C]3[CH][CH][CH][CH][CH]3)N2[C]4[CH][CH][CH][CH][CH]4)N5N=N[C]6[CH][CH][CH][CH][C]56 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]1[N@]([C]([NH][C@@H]1N1N=N[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1345.893355 |
| Thermal correction to Energy | 0.523556 |
| Thermal correction to Enthalpy | 0.5245 |
| Thermal correction to Gibbs energy | 0.440409 |
