| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=c2n(c(=O)/c(=C/c3ccccc3OCC#N)/s2)[C@@H]1c4ccc(cc4)C(C)C)C |
| Molar mass | 501.17223 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84935 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.538363 |
| InChI | InChI=1/C28H27N3O4S/c1-5-34-27(33)24-18(4)30-28-31(25(24)20-12-10-19(11-13-20)17(2)3)26(32)23(36-28)16-21-8-6-7-9-22(21)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16-/t25-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1935.814158 |
| Input SMILES | N#CCOc1ccccc1/C=c/1\sc2=NC(=C([C@H](n2c1=O)c1ccc(cc1)C(C)C)C(=O)OCC)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H27N3O4S/c1-5-34-27(33)24-18(4)30-28-31(25(24)20-12-10-19(11-13-20)17(2)3)26(32)23(36-28)16-21-8-6-7-9-22(21)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16-/t25-/m1/s1 |
| Total Energy | -1935.781559 |
| Entropy | 3.465135D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.780615 |
| Standard InChI Key | InChIKey=HBFNHSHNBRWOPC-QKSFETHESA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)N=C2S\C(=C/c3ccccc3OCC#N)C(=O)N2[C@@H]1c4ccc(cc4)C(C)C |
| SMILES | N#CCOc1ccccc1/C=c/1\sc2=NC(=C([C@H](n2c1=O)c1ccc(cc1)C(C)C)C(=O)OCC)C |
| Gibbs energy | -1935.883928 |
| Thermal correction to Energy | 0.570961 |
| Thermal correction to Enthalpy | 0.571905 |
| Thermal correction to Gibbs energy | 0.468593 |
