| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Nc5cccc(Cn3c(c2ccc(Oc1cccnn1)cc2)ccc3c4ccccc4Cl)n5 |
| Molar mass | 453.13564 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.75411 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.441416 |
| InChI | InChI=1/C26H20ClN5O/c27-22-7-2-1-6-21(22)24-15-14-23(32(24)17-19-5-3-8-25(28)30-19)18-10-12-20(13-11-18)33-26-9-4-16-29-31-26/h1-16H,17H2,(H2,28,30)/f/h28H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1802.326154 |
| Input SMILES | Nc1cccc(n1)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1cccnn1 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C26H20ClN5O/c27-22-7-2-1-6-21(22)24-15-14-23(32(24)17-19-5-3-8-25(28)30-19)18-10-12-20(13-11-18)33-26-9-4-16-29-31-26/h1-16H,17H2,(H2,28,30) |
| Total Energy | -1802.301095 |
| Entropy | 2.855643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1802.300151 |
| Standard InChI Key | InChIKey=IHGJFCQIUZBLLX-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][CH][C](Cn2c(ccc2[C]3[CH][CH][CH][CH][C]3Cl)[C]4[CH][CH][C]([CH][CH]4)O[C]5[N][N][CH]C=C5)[N]1 |
| SMILES | N[C]1[CH][CH][CH][C]([N]1)CN1C(=[CH][CH]=C1[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH]=[CH][CH][N][N]1 |
| Gibbs energy | -1802.385292 |
| Thermal correction to Energy | 0.466476 |
| Thermal correction to Enthalpy | 0.46742 |
| Thermal correction to Gibbs energy | 0.382278 |
