| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(C)c2ccc(cc2)OCC(=O)N\3CCS/C3=N\[C@H](C)c4ccccc4 |
| Molar mass | 523.15995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48474 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.560537 |
| InChI | InChI=1/C27H29N3O4S2/c1-20-9-15-25(16-10-20)36(32,33)29(3)23-11-13-24(14-12-23)34-19-26(31)30-17-18-35-27(30)28-21(2)22-7-5-4-6-8-22/h4-16,21H,17-19H2,1-3H3/t21-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2296.513204 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)OCC(=O)N1CCS/C/1=N\[C@@H](c1ccccc1)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H29N3O4S2/c1-20-9-15-25(16-10-20)36(32,33)29(3)23-11-13-24(14-12-23)34-19-26(31)30-17-18-35-27(30)28-21(2)22-7-5-4-6-8-22/h4-16,21H,17-19H2,1-3H3/t21-/m1/s1 |
| Total Energy | -2296.480791 |
| Entropy | 3.524904D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2296.479846 |
| Standard InChI Key | InChIKey=VHSDMGYENXNUDL-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C@@H](N=C1SCCN1C(=O)COc2ccc(cc2)N(C)[S](=O)(=O)c3ccc(C)cc3)c4ccccc4 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)OCC(=O)N1CCS/C/1=N\[C@@H](c1ccccc1)C)C |
| Gibbs energy | -2296.584941 |
| Thermal correction to Energy | 0.592951 |
| Thermal correction to Enthalpy | 0.593895 |
| Thermal correction to Gibbs energy | 0.488801 |
