| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCN([C@@H](CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)Cl)C(=O)Cc4cccs4 |
| Molar mass | 521.19038 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0725 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.600127 |
| InChI | InChI=1/C29H32ClN3O2S/c1-3-5-6-9-18-32(27(34)20-23-11-10-19-36-23)26(4-2)28-31-25-13-8-7-12-24(25)29(35)33(28)22-16-14-21(30)15-17-22/h7-8,10-17,19,26H,3-6,9,18,20H2,1-2H3/t26-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2286.309492 |
| Input SMILES | CCCCCCN([C@H](c1nc2ccccc2c(=O)n1c1ccc(cc1)Cl)CC)C(=O)Cc1cccs1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H32ClN3O2S/c1-3-5-6-9-18-32(27(34)20-23-11-10-19-36-23)26(4-2)28-31-25-13-8-7-12-24(25)29(35)33(28)22-16-14-21(30)15-17-22/h7-8,10-17,19,26H,3-6,9,18,20H2,1-2H3/t26-/m0/s1 |
| Total Energy | -2286.276784 |
| Entropy | 3.495858D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2286.27584 |
| Standard InChI Key | InChIKey=ABPYVYGTYJDEOL-SANMLTNESA-N |
| Final Isomeric SMILES | CCCCCCN([C@@H](CC)C1=Nc2ccccc2C(=O)N1c3ccc(Cl)cc3)C(=O)Cc4sccc4 |
| SMILES | CCCCCCN([C@H](c1nc2ccccc2c(=O)n1c1ccc(cc1)Cl)CC)C(=O)Cc1cccs1 |
| Gibbs energy | -2286.380069 |
| Thermal correction to Energy | 0.632835 |
| Thermal correction to Enthalpy | 0.633779 |
| Thermal correction to Gibbs energy | 0.52955 |
