| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | O=C3[C@H](NCc1cncn1Cc2ccc(C#N)cc2)CCN3c4ccncc4 |
| Molar mass | 372.16986 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92746 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.416611 |
| InChI | InChI=1/C21H20N6O/c22-11-16-1-3-17(4-2-16)14-26-15-24-12-19(26)13-25-20-7-10-27(21(20)28)18-5-8-23-9-6-18/h1-6,8-9,12,15,20,25H,7,10,13-14H2/t20-/m1/s1 |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1208.020642 |
| Input SMILES | N#Cc1ccc(cc1)Cn1cncc1CN[C@@H]1CCN(C1=O)c1ccncc1 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C21H20N6O/c22-11-16-1-3-17(4-2-16)14-26-15-24-12-19(26)13-25-20-7-10-27(21(20)28)18-5-8-23-9-6-18/h1-6,8-9,12,15,20,25H,7,10,13-14H2/t20-/m1/s1 |
| Total Energy | -1207.99845 |
| Entropy | 2.704008D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1207.997505 |
| Standard InChI Key | InChIKey=KDDZVJQCAMDQTB-HXUWFJFHSA-N |
| Final Isomeric SMILES | O=C1[C@@H](CCN1[C]2[CH][CH][N][CH][CH]2)NCc3cncn3C[C]4[CH][CH][C]([CH][CH]4)C#N |
| SMILES | N#C[C]1[CH][CH][C]([CH][CH]1)C[N]1[CH]=[N][CH]=C1CN[C@@H]1CCN(C1=O)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1208.078125 |
| Thermal correction to Energy | 0.438803 |
| Thermal correction to Enthalpy | 0.439747 |
| Thermal correction to Gibbs energy | 0.359128 |
