| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@H]([C@H](C)c2ccccc2)N(c3cccc(c3)Cl)C(=O)C(=C)C |
| Molar mass | 524.15366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7378 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.559524 |
| InChI | InChI=1/C28H30ClN2O4S/c1-19(2)28(33)31(24-12-8-11-23(29)17-24)26(21(4)22-9-6-5-7-10-22)27(32)30-18-36(34,35)25-15-13-20(3)14-16-25/h5-17,21,26H,1,18H2,2-4H3,(H,30,32)(H,34,35)/t21-,26+/m1/s1/f/h30,34H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2341.892518 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@@H](N(C(=O)C(=C)C)c1cccc(c1)Cl)[C@@H](c1ccccc1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H30ClN2O4S/c1-19(2)28(33)31(24-12-8-11-23(29)17-24)26(21(4)22-9-6-5-7-10-22)27(32)30-18-36(34,35)25-15-13-20(3)14-16-25/h5-17,21,26H,1,18H2,2-4H3,(H,30,32)(H,34,35)/t21-,26+/m1/s1 |
| Total Energy | -2341.859716 |
| Entropy | 3.495455D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2341.858771 |
| Standard InChI Key | InChIKey=SXCJOBXFKQFUIU-RLWLMLJZSA-N |
| Final Isomeric SMILES | C[C@@H]([C@H](N(C(=O)C(C)=C)c1cccc(Cl)c1)C(=O)NC[S](O)(=O)c2ccc(C)cc2)c3ccccc3 |
| SMILES | Cc1ccc(cc1)[S@](=O)(CNC(=O)[C@@H](N(C(=O)C(=C)C)c1cccc(c1)Cl)[C@@H](c1ccccc1)C)O |
| Gibbs energy | -2341.962988 |
| Thermal correction to Energy | 0.592326 |
| Thermal correction to Enthalpy | 0.59327 |
| Thermal correction to Gibbs energy | 0.489054 |
