| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cc3ccccc3c2[C@H]4[NH+]=C(Nc5n4c6ccccc6n5)N |
| Molar mass | 364.15622 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.78404 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.397361 |
| InChI | InChI=1/C23H18N5/c24-22-26-21(28-19-12-6-5-11-18(19)25-23(28)27-22)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-13,21H,(H4,24,25,26,27)/t21-/m0/s1/f/h26-27H,24H2 |
| Number of occupied orbitals | 95 |
| Energy at 0K | -1153.146414 |
| Input SMILES | NC1=[NH+][C@@H](n2c(N1)nc1c2cccc1)c1c2ccccc2cc2c1cccc2 |
| Number of orbitals | 456 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C23H18N5/c24-22-26-21(28-19-12-6-5-11-18(19)25-23(28)27-22)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-13,21H,(H4,24,25,26,27)/t21-/m0/s1 |
| Total Energy | -1153.127018 |
| Entropy | 2.315781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1153.126074 |
| Standard InChI Key | InChIKey=AZLONJPZXWGHRJ-NRFANRHFSA-N |
| Final Isomeric SMILES | N[C]1N[C@H]([C]2[C]3C=CC=C[C]3[CH][C]4C=CC=C[C]24)N5[C]6[CH][CH][CH][CH][C]6N=C5N1 |
| SMILES | [NH2][C]1[NH]C2=N[C]3[C]([CH][CH][CH][CH]3)N2[C@H]([NH]1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1153.195119 |
| Thermal correction to Energy | 0.416757 |
| Thermal correction to Enthalpy | 0.417701 |
| Thermal correction to Gibbs energy | 0.348656 |
