| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)[C@@H]2C(=C(N=C3C2=C(CCC3)[O-])SCC(=O)Nc4ccc(cc4)C(=O)C)C#N |
| Molar mass | 500.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.90239 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.524657 |
| InChI | InChI=1/C28H26N3O4S/c1-3-35-21-13-9-19(10-14-21)26-22(15-29)28(31-23-5-4-6-24(33)27(23)26)36-16-25(34)30-20-11-7-18(8-12-20)17(2)32/h7-14,26H,3-6,16H2,1-2H3,(H,30,34)/t26-/m1/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1935.297738 |
| Input SMILES | CCOc1ccc(cc1)[C@@H]1C(=C(SCC(=O)Nc2ccc(cc2)C(=O)C)N=C2C1=C([O-])CCC2)C#N |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H26N3O4S/c1-3-35-21-13-9-19(10-14-21)26-22(15-29)28(31-23-5-4-6-24(33)27(23)26)36-16-25(34)30-20-11-7-18(8-12-20)17(2)32/h7-14,26H,3-6,16H2,1-2H3,(H,30,34)/t26-/m1/s1 |
| Total Energy | -1935.265688 |
| Entropy | 3.502331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.264744 |
| Standard InChI Key | InChIKey=YJHUOAIUYDMWBI-AREMUKBSSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C#N)[C]([N][C]3CCCC(=O)[C]23)SCC(=O)N[C]4[CH][CH][C]([CH][CH]4)C(C)=O |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1[C]([C]([N][C]2[C]1[C](=O)CCC2)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)C)C#N |
| Gibbs energy | -1935.369166 |
| Thermal correction to Energy | 0.556707 |
| Thermal correction to Enthalpy | 0.557651 |
| Thermal correction to Gibbs energy | 0.453229 |
