| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)NC(=O)Cn2cc(c3c2cccc3)/C=C(/C#N)\C4Nc5ccccc5N4 |
| Molar mass | 419.17461 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03357 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.452572 |
| InChI | InChI=1/C26H21N5O/c27-15-18(26-29-22-11-5-6-12-23(22)30-26)14-19-16-31(24-13-7-4-10-21(19)24)17-25(32)28-20-8-2-1-3-9-20/h1-14,16,26,29-30H,17H2,(H,28,32)/b18-14-/f/h28H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1343.447181 |
| Input SMILES | N#C/C(=C/c1cn(c2c1cccc2)CC(=O)Nc1ccccc1)/C1Nc2c(N1)cccc2 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C26H21N5O/c27-15-18(26-29-22-11-5-6-12-23(22)30-26)14-19-16-31(24-13-7-4-10-21(19)24)17-25(32)28-20-8-2-1-3-9-20/h1-14,16,26,29-30H,17H2,(H,28,32)/b18-14- |
| Total Energy | -1343.422522 |
| Entropy | 2.924367D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1343.421578 |
| Standard InChI Key | InChIKey=KBMBJXGGUDNBNN-JXAWBTAJSA-N |
| Final Isomeric SMILES | O=C(CN1C=C(/C=C(/C#N)C2N[C]3[CH][CH][CH][CH][C]3N2)[C]4[CH][CH][CH][CH][C]14)N[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | N#C/C(=C/[C]1=CN([C]2[C]1[CH][CH][CH][CH]2)CC(=O)N[C]1[CH][CH][CH][CH][CH]1)/[C@@H]1N[C]2[C]([CH][CH][CH][CH]2)N1 |
| Gibbs energy | -1343.508768 |
| Thermal correction to Energy | 0.477231 |
| Thermal correction to Enthalpy | 0.478176 |
| Thermal correction to Gibbs energy | 0.390985 |
