| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N(c2ccccc2)Nc3c(c([nH+]cn3)Nc4cccc5c4nccc5)N |
| Molar mass | 420.19367 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49534 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.46826 |
| InChI | InChI=1/C25H22N7/c26-22-24(30-21-15-7-9-18-10-8-16-27-23(18)21)28-17-29-25(22)31-32(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17H,26H2,(H3,28,29,30,31)/f/h28,30-31H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1340.000621 |
| Input SMILES | Nc1c(nc[nH+]c1Nc1cccc2c1nccc2)NN(c1ccccc1)c1ccccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H22N7/c26-22-24(30-21-15-7-9-18-10-8-16-27-23(18)21)28-17-29-25(22)31-32(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17H,26H2,(H3,28,29,30,31) |
| Total Energy | -1339.976696 |
| Entropy | 2.802650D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1339.975751 |
| Standard InChI Key | InChIKey=VCWOANLFYVDNQN-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[C](NC=N[C]1NN([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)NC4=CC=C[C]5C=C[CH][N][C]45 |
| SMILES | N[C]1[C]([NH][C]2=[CH][CH]=[CH][C]3[C]2[N][CH][CH]=[CH]3)NC=[N][C]1[NH]N([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1340.059312 |
| Thermal correction to Energy | 0.492185 |
| Thermal correction to Enthalpy | 0.49313 |
| Thermal correction to Gibbs energy | 0.409569 |
