| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@@H](CNC(=O)C(=O)NCc2ccco2)S(=O)(=O)c3ccc(cc3)Cl |
| Molar mass | 489.11252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2099 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.482353 |
| InChI | InChI=1/C23H24ClN3O5S/c1-27(2)18-9-5-16(6-10-18)21(33(30,31)20-11-7-17(24)8-12-20)15-26-23(29)22(28)25-14-19-4-3-13-32-19/h3-13,21H,14-15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2279.043293 |
| Input SMILES | Clc1ccc(cc1)S(=O)(=O)[C@@H](c1ccc(cc1)N(C)C)CNC(=O)C(=O)NCc1ccco1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24ClN3O5S/c1-27(2)18-9-5-16(6-10-18)21(33(30,31)20-11-7-17(24)8-12-20)15-26-23(29)22(28)25-14-19-4-3-13-32-19/h3-13,21H,14-15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1 |
| Total Energy | -2279.013521 |
| Entropy | 3.334463D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2279.012576 |
| Standard InChI Key | InChIKey=NJEBEJBBMXWWGB-OAQYLSRUSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)[C@@H](CNC(=O)C(=O)NCc2occc2)[S]([O])([O])[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | O=[C]([NH]CC1=[CH][CH]=CO1)[C]([NH]C[C@@H]([S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)Cl)[C]1[CH][CH][C]([CH][CH]1)N(C)C)=O |
| Gibbs energy | -2279.111993 |
| Thermal correction to Energy | 0.512125 |
| Thermal correction to Enthalpy | 0.51307 |
| Thermal correction to Gibbs energy | 0.413653 |
