| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | O=C(Nc3cccc(c1cncc2ccccc12)c3)c4ccccc4NCc5ccncc5 |
| Molar mass | 430.17936 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34596 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.472927 |
| InChI | InChI=1/C28H22N4O/c33-28(25-10-3-4-11-27(25)31-17-20-12-14-29-15-13-20)32-23-8-5-7-21(16-23)26-19-30-18-22-6-1-2-9-24(22)26/h1-16,18-19,31H,17H2,(H,32,33)/f/h32H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1365.348834 |
| Input SMILES | O=C(c1ccccc1NCc1ccncc1)Nc1cccc(c1)c1cncc2c1cccc2 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C28H22N4O/c33-28(25-10-3-4-11-27(25)31-17-20-12-14-29-15-13-20)32-23-8-5-7-21(16-23)26-19-30-18-22-6-1-2-9-24(22)26/h1-16,18-19,31H,17H2,(H,32,33) |
| Total Energy | -1365.324301 |
| Entropy | 2.882509D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1365.323357 |
| Standard InChI Key | InChIKey=IGMQBINYIPIDJQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)[C]2[CH][N][CH][C]3C=CC=C[C]23)[C]4[CH][CH][CH][CH][C]4NC[C]5[CH][CH][N][CH][CH]5 |
| SMILES | O=C([C]1[CH][CH][CH][CH][C]1NC[C]1[CH][CH][N][CH][CH]1)N[C]1[CH][CH][CH][C]([CH]1)[C]1[CH][N][CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1365.409299 |
| Thermal correction to Energy | 0.49746 |
| Thermal correction to Enthalpy | 0.498405 |
| Thermal correction to Gibbs energy | 0.412463 |
