| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](CC)C(=O)N(CCN1CCOCC1)CC(=O)N(Cc2ccccc2)Cc3ccc(s3)C |
| Molar mass | 513.30251 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.1906 |
| Number of basis functions | 630 |
| Zero Point Vibrational Energy | 0.740046 |
| InChI | InChI=1/C29H43N3O3S/c1-4-6-12-26(5-2)29(34)31(16-15-30-17-19-35-20-18-30)23-28(33)32(21-25-10-8-7-9-11-25)22-27-14-13-24(3)36-27/h7-11,13-14,26H,4-6,12,15-23H2,1-3H3/t26-/m1/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1907.924931 |
| Input SMILES | CCCC[C@H](C(=O)N(CC(=O)N(Cc1ccc(s1)C)Cc1ccccc1)CCN1CCOCC1)CC |
| Number of orbitals | 630 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C29H43N3O3S/c1-4-6-12-26(5-2)29(34)31(16-15-30-17-19-35-20-18-30)23-28(33)32(21-25-10-8-7-9-11-25)22-27-14-13-24(3)36-27/h7-11,13-14,26H,4-6,12,15-23H2,1-3H3/t26-/m1/s1 |
| Total Energy | -1907.888966 |
| Entropy | 3.820359D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1907.888021 |
| Standard InChI Key | InChIKey=BCWKMQLTRHKXIX-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCC[C@@H](CC)C(=O)N(CCN1CCOCC1)CC(=O)N(Cc2sc(C)cc2)Cc3ccccc3 |
| SMILES | CCCC[C@H](C(=O)N(CC(=O)N(Cc1ccc(s1)C)Cc1ccccc1)CCN1CCOCC1)CC |
| Gibbs energy | -1908.001925 |
| Thermal correction to Energy | 0.776012 |
| Thermal correction to Enthalpy | 0.776956 |
| Thermal correction to Gibbs energy | 0.663053 |
