| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@@H](CNC(=O)C(=O)N(C)CCc2ccncc2)S(=O)(=O)c3ccc(cc3)Cl |
| Molar mass | 528.15981 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22242 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.562552 |
| InChI | InChI=1/C26H31ClN4O4S/c1-30(2)22-8-4-20(5-9-22)24(36(34,35)23-10-6-21(27)7-11-23)18-29-25(32)26(33)31(3)17-14-19-12-15-28-16-13-19/h4-13,15-16,24,34-35H,14,17-18H2,1-3H3,(H,29,32)/t24-/m1/s1/f/h29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2375.082676 |
| Input SMILES | Clc1ccc(cc1)S(=O)(=O)[C@@H](c1ccc(cc1)N(C)C)CNC(=O)C(=O)N(CCc1ccncc1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H31ClN4O4S/c1-30(2)22-8-4-20(5-9-22)24(36(34,35)23-10-6-21(27)7-11-23)18-29-25(32)26(33)31(3)17-14-19-12-15-28-16-13-19/h4-13,15-16,24,34-35H,14,17-18H2,1-3H3,(H,29,32)/t24-/m1/s1 |
| Total Energy | -2375.049508 |
| Entropy | 3.595204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2375.048563 |
| Standard InChI Key | InChIKey=GXPADNFVAJJULZ-XMMPIXPASA-N |
| Final Isomeric SMILES | CN(C)c1ccc(cc1)[C@@H](CNC(=O)C(=O)N(C)CCc2ccncc2)[S](O)(O)c3ccc(Cl)cc3 |
| SMILES | Clc1ccc(cc1)S([C@@H](c1ccc(cc1)N(C)C)CNC(=O)C(=O)N(CCc1ccncc1)C)(O)O |
| Gibbs energy | -2375.155754 |
| Thermal correction to Energy | 0.595721 |
| Thermal correction to Enthalpy | 0.596665 |
| Thermal correction to Gibbs energy | 0.489474 |
