| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)[C@]2(CSC3=C([C@@H](CC(=O)N32)c4ccc(c(c4)OCC)O)C#N)O |
| Molar mass | 452.14059 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91549 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.478082 |
| InChI | InChI=1/C24H24N2O5S/c1-3-30-17-8-6-16(7-9-17)24(29)14-32-23-19(13-25)18(12-22(28)26(23)24)15-5-10-20(27)21(11-15)31-4-2/h5-11,18,27,29H,3-4,12,14H2,1-2H3/t18-,24-/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1803.036616 |
| Input SMILES | CCOc1ccc(cc1)[C@@]1(O)CSC2=C([C@@H](CC(=O)N12)c1ccc(c(c1)OCC)O)C#N |
| Number of orbitals | 532 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C24H24N2O5S/c1-3-30-17-8-6-16(7-9-17)24(29)14-32-23-19(13-25)18(12-22(28)26(23)24)15-5-10-20(27)21(11-15)31-4-2/h5-11,18,27,29H,3-4,12,14H2,1-2H3/t18-,24-/m0/s1 |
| Total Energy | -1803.00831 |
| Entropy | 3.077645D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1803.007366 |
| Standard InChI Key | InChIKey=QWWLVYUSIMTMDQ-UUOWRZLLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@]2(O)CSC3=C(C#N)[C@@H](CC(=O)N23)[C]4[CH][CH][C](O)[C]([CH]4)OCC |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@]1(O)CSC2=C([C@@H](CC(=O)N12)[C]1[CH][CH][C]([C]([CH]1)OCC)O)C#N |
| Gibbs energy | -1803.099126 |
| Thermal correction to Energy | 0.506388 |
| Thermal correction to Enthalpy | 0.507332 |
| Thermal correction to Gibbs energy | 0.415572 |
