| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCN([C@@H](C1CCCCC1)C(=O)NCS(=O)(=O)c2ccc(cc2)C)C(=O)C3CCCCC3 |
| Molar mass | 518.31783 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.22326 |
| Number of basis functions | 636 |
| Zero Point Vibrational Energy | 0.776378 |
| InChI | InChI=1/C29H48N2O4S/c1-3-4-5-12-21-31(29(33)25-15-10-7-11-16-25)27(24-13-8-6-9-14-24)28(32)30-22-36(34,35)26-19-17-23(2)18-20-26/h17-20,24-25,27,34-35H,3-16,21-22H2,1-2H3,(H,30,32)/t27-/m0/s1/f/h30H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -1930.032751 |
| Input SMILES | CCCCCCN(C(=O)C1CCCCC1)[C@H](C(=O)NCS(=O)(=O)c1ccc(cc1)C)C1CCCCC1 |
| Number of orbitals | 636 |
| Number of virtual orbitals | 495 |
| Standard InChI | InChI=1S/C29H48N2O4S/c1-3-4-5-12-21-31(29(33)25-15-10-7-11-16-25)27(24-13-8-6-9-14-24)28(32)30-22-36(34,35)26-19-17-23(2)18-20-26/h17-20,24-25,27,34-35H,3-16,21-22H2,1-2H3,(H,30,32)/t27-/m0/s1 |
| Total Energy | -1929.996642 |
| Entropy | 3.779339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1929.995698 |
| Standard InChI Key | InChIKey=HWUZWDHSPQIBRJ-MHZLTWQESA-N |
| Final Isomeric SMILES | CCCCCCN([C@@H](C1CCCCC1)C(=O)NC[S](O)(O)c2ccc(C)cc2)C(=O)C3CCCCC3 |
| SMILES | CCCCCCN(C(=O)C1CCCCC1)[C@H](C(=O)NCS(c1ccc(cc1)C)(O)O)C1CCCCC1 |
| Gibbs energy | -1930.108379 |
| Thermal correction to Energy | 0.812487 |
| Thermal correction to Enthalpy | 0.813431 |
| Thermal correction to Gibbs energy | 0.70075 |
