| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C#Cc2ccccc2C(=O)c3c(c-4n(n3)CC(=O)c5c4cccc5)c6ccccc6 |
| Molar mass | 464.15248 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.41724 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.463976 |
| InChI | InChI=1/C32H20N2O2/c35-28-21-34-31(27-18-10-9-17-26(27)28)29(24-14-5-2-6-15-24)30(33-34)32(36)25-16-8-7-13-23(25)20-19-22-11-3-1-4-12-22/h1-18H,21H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1481.556652 |
| Input SMILES | O=C(c1nn2c(-c3ccccc3C(=O)C2)c1c1ccccc1)c1ccccc1C#Cc1ccccc1 |
| Number of orbitals | 580 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C32H20N2O2/c35-28-21-34-31(27-18-10-9-17-26(27)28)29(24-14-5-2-6-15-24)30(33-34)32(36)25-16-8-7-13-23(25)20-19-22-11-3-1-4-12-22/h1-18H,21H2 |
| Total Energy | -1481.530115 |
| Entropy | 3.084622D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1481.52917 |
| Standard InChI Key | InChIKey=ONEAINCCAAHHFR-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1CN2[N][C]([C]([C]3[CH][CH][CH][CH][CH]3)[C]2[C]4[CH][CH][CH][CH][C]14)C(=O)[C]5[CH][CH][CH][CH][C]5C#C[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | O=C([C]1[N][N@@]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1C(=O)C2)[C]1[CH][CH][CH][CH][C]1C#C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1481.621138 |
| Thermal correction to Energy | 0.490514 |
| Thermal correction to Enthalpy | 0.491458 |
| Thermal correction to Gibbs energy | 0.39949 |
