| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)N2CCc3c2ccc(c3)CNC(=O)c4ccnn4C |
| Molar mass | 374.17428 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01862 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.438173 |
| InChI | InChI=1/C22H22N4O2/c1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,27)/f/h23H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1213.018561 |
| Input SMILES | Cc1ccc(cc1)C(=O)N1CCc2c1ccc(c2)CNC(=O)c1ccnn1C |
| Number of orbitals | 464 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C22H22N4O2/c1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,27) |
| Total Energy | -1212.994771 |
| Entropy | 2.830119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1212.993827 |
| Standard InChI Key | InChIKey=ASRLHRVNQWJTGO-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)N2CC[C]3[CH][C]([CH][CH][C]23)CNC(=O)[C]4[CH][CH][N]N4C |
| SMILES | O=C([C]1[CH][CH][N][N]1C)NC[C]1[CH][CH][C]2[C]([CH]1)CCN2C(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1213.078207 |
| Thermal correction to Energy | 0.461963 |
| Thermal correction to Enthalpy | 0.462907 |
| Thermal correction to Gibbs energy | 0.378527 |
