| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1[C@@H]2[C@@H](C(=NC(=C2C#N)SCC(=O)Nc3cccc(c3)OC)[O-])C(=O)OCC |
| Molar mass | 508.15423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82269 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.521979 |
| InChI | InChI=1/C26H26N3O6S/c1-4-34-20-12-7-6-11-18(20)22-19(14-27)25(29-24(31)23(22)26(32)35-5-2)36-15-21(30)28-16-9-8-10-17(13-16)33-3/h6-13,22-23H,4-5,15H2,1-3H3,(H,28,30)/t22-,23-/m0/s1/f/h28H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2009.279843 |
| Input SMILES | CCOC(=O)[C@@H]1C(=NC(=C([C@@H]1c1ccccc1OCC)C#N)SCC(=O)Nc1cccc(c1)OC)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H26N3O6S/c1-4-34-20-12-7-6-11-18(20)22-19(14-27)25(29-24(31)23(22)26(32)35-5-2)36-15-21(30)28-16-9-8-10-17(13-16)33-3/h6-13,22-23H,4-5,15H2,1-3H3,(H,28,30)/t22-,23-/m0/s1 |
| Total Energy | -2009.24624 |
| Entropy | 3.602650D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2009.245296 |
| Standard InChI Key | InChIKey=PPTRVZQHJPQFLX-GOTSBHOMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1[C@H]2[C](C#N)[C]([N]C(=O)[C@H]2C(=O)OCC)SCC(=O)N[C]3[CH][CH][CH][C]([CH]3)OC |
| SMILES | CCOC(=O)[C@@H]1[C](=O)[N][C]([C]([C@@H]1[C]1[CH][CH][CH][CH][C]1OCC)C#N)SCC(=O)N[C]1[CH][CH][CH][C]([CH]1)OC |
| Gibbs energy | -2009.352709 |
| Thermal correction to Energy | 0.555582 |
| Thermal correction to Enthalpy | 0.556526 |
| Thermal correction to Gibbs energy | 0.449113 |
