| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCc1ccc(cc1)C(=O)N(CCCC)CC(=O)N2CCc3c(ccs3)[C@H]2c4ccccc4C |
| Molar mass | 502.2654 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87985 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.678557 |
| InChI | InChI=1/C31H38N2O2S/c1-4-6-11-24-13-15-25(16-14-24)31(35)32(19-7-5-2)22-29(34)33-20-17-28-27(18-21-36-28)30(33)26-12-9-8-10-23(26)3/h8-10,12-16,18,21,30H,4-7,11,17,19-20,22H2,1-3H3/t30-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1851.532463 |
| Input SMILES | CCCCN(C(=O)c1ccc(cc1)CCCC)CC(=O)N1CCc2c([C@H]1c1ccccc1C)ccs2 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C31H38N2O2S/c1-4-6-11-24-13-15-25(16-14-24)31(35)32(19-7-5-2)22-29(34)33-20-17-28-27(18-21-36-28)30(33)26-12-9-8-10-23(26)3/h8-10,12-16,18,21,30H,4-7,11,17,19-20,22H2,1-3H3/t30-/m1/s1 |
| Total Energy | -1851.498811 |
| Entropy | 3.520376D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1851.497867 |
| Standard InChI Key | InChIKey=LBQNZGRKTXEMBJ-SSEXGKCCSA-N |
| Final Isomeric SMILES | CCCCN(CC(=O)N1CCc2sccc2[C@H]1c3ccccc3C)C(=O)c4ccc(CCCC)cc4 |
| SMILES | CCCCN(C(=O)c1ccc(cc1)CCCC)CC(=O)N1CCc2c([C@H]1c1ccccc1C)ccs2 |
| Gibbs energy | -1851.602827 |
| Thermal correction to Energy | 0.712209 |
| Thermal correction to Enthalpy | 0.713153 |
| Thermal correction to Gibbs energy | 0.608193 |
