| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1OCC)[C@@H]2[C@@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)C |
| Molar mass | 445.21139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40011 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.52403 |
| InChI | InChI=1/C25H27N5O3/c1-4-10-33-21-7-6-17(11-22(21)32-5-2)23-20-13-30(16(3)31)9-8-18(20)19(12-26)24(29)25(23,14-27)15-28/h6-8,11,20,23H,4-5,9-10,13,29H2,1-3H3/t20-,23-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1458.679414 |
| Input SMILES | CCCOc1ccc(cc1OCC)[C@@H]1[C@@H]2CN(CC=C2C(=C(C1(C#N)C#N)N)C#N)C(=O)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C25H27N5O3/c1-4-10-33-21-7-6-17(11-22(21)32-5-2)23-20-13-30(16(3)31)9-8-18(20)19(12-26)24(29)25(23,14-27)15-28/h6-8,11,20,23H,4-5,9-10,13,29H2,1-3H3/t20-,23-/m1/s1 |
| Total Energy | -1458.648449 |
| Entropy | 3.215428D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1458.647505 |
| Standard InChI Key | InChIKey=OWDHEPHNHMPUAQ-NFBKMPQASA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]2[C@@H]3CN(CC=C3C(=C(N)C2(C#N)C#N)C#N)C(C)=O |
| SMILES | CCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]1[C@@H]2CN(CC=C2C(=C(C1(C#N)C#N)N)C#N)C(=O)C |
| Gibbs energy | -1458.743373 |
| Thermal correction to Energy | 0.554995 |
| Thermal correction to Enthalpy | 0.555939 |
| Thermal correction to Gibbs energy | 0.460071 |
