| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@@H]2[C@@H]3CNCC=C3C(=C(C2(C#N)C#N)N)C#N)OCC(=O)N |
| Molar mass | 374.14912 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00964 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.386945 |
| InChI | InChI=1/C20H18N6O2/c21-7-15-14-5-6-26-8-16(14)18(20(10-22,11-23)19(15)25)12-1-3-13(4-2-12)28-9-17(24)27/h1-5,16,18,26H,6,8-9,25H2,(H2,24,27)/t16-,18-/m1/s1/f/h24H2 |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1243.815776 |
| Input SMILES | N#CC1=C(N)C([C@@H]([C@H]2C1=CCNC2)c1ccc(cc1)OCC(=O)N)(C#N)C#N |
| Number of orbitals | 456 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C20H18N6O2/c21-7-15-14-5-6-26-8-16(14)18(20(10-22,11-23)19(15)25)12-1-3-13(4-2-12)28-9-17(24)27/h1-5,16,18,26H,6,8-9,25H2,(H2,24,27)/t16-,18-/m1/s1 |
| Total Energy | -1243.79164 |
| Entropy | 2.717927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1243.790696 |
| Standard InChI Key | InChIKey=VQXHEKIWRAOMOU-SJLPKXTDSA-N |
| Final Isomeric SMILES | NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C@@H]3CNCC=C3C(=C(N)C2(C#N)C#N)C#N |
| SMILES | N#CC1=C(N)C([C@@H]([C@H]2C1=CCNC2)[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N)(C#N)C#N |
| Gibbs energy | -1243.871731 |
| Thermal correction to Energy | 0.41108 |
| Thermal correction to Enthalpy | 0.412025 |
| Thermal correction to Gibbs energy | 0.330989 |
