| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCC[C@]23C(=O)N(C(=O)N3)CC(=O)Nc4ccccc4C#N |
| Molar mass | 374.13789 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3378 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.389652 |
| InChI | InChI=1/C21H18N4O3/c22-12-15-7-2-4-10-17(15)23-18(26)13-25-19(27)21(24-20(25)28)11-5-8-14-6-1-3-9-16(14)21/h1-4,6-7,9-10H,5,8,11,13H2,(H,23,26)(H,24,28)/t21-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1247.808453 |
| Input SMILES | N#Cc1ccccc1NC(=O)CN1C(=O)N[C@]2(C1=O)CCCc1c2cccc1 |
| Number of orbitals | 456 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C21H18N4O3/c22-12-15-7-2-4-10-17(15)23-18(26)13-25-19(27)21(24-20(25)28)11-5-8-14-6-1-3-9-16(14)21/h1-4,6-7,9-10H,5,8,11,13H2,(H,23,26)(H,24,28)/t21-/m1/s1 |
| Total Energy | -1247.786454 |
| Entropy | 2.622539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1247.78551 |
| Standard InChI Key | InChIKey=NBUWHCPJPQKDGQ-OAQYLSRUSA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)N[C@@]2(CCC[C]3[CH][CH][CH][CH][C]23)C1=O)N[C]4[CH][CH][CH][CH][C]4C#N |
| SMILES | N#C[C]1[CH][CH][CH][CH][C]1NC(=O)CN1C(=O)N[C@]2(C1=O)CCC[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1247.863701 |
| Thermal correction to Energy | 0.411651 |
| Thermal correction to Enthalpy | 0.412595 |
| Thermal correction to Gibbs energy | 0.334404 |
