| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c2ccc(c(c2)Cl)OC[C@H](C[NH+](C)C)O)O |
| Molar mass | 522.13581 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52066 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.58132 |
| InChI | InChI=1/C22H32Cl2N2O6S/c1-25(2)11-15(27)13-31-21-7-5-17(9-19(21)23)33(29,30)18-6-8-22(20(24)10-18)32-14-16(28)12-26(3)4/h5-10,15-16,25-28H,11-14H2,1-4H3/t15-,16-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2725.128674 |
| Input SMILES | C[NH+](C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c1ccc(c(c1)Cl)OC[C@H](C[NH+](C)C)O)O)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C22H32Cl2N2O6S/c1-25(2)11-15(27)13-31-21-7-5-17(9-19(21)23)33(29,30)18-6-8-22(20(24)10-18)32-14-16(28)12-26(3)4/h5-10,15-16,25-28H,11-14H2,1-4H3/t15-,16-/m0/s1 |
| Total Energy | -2725.095312 |
| Entropy | 3.576991D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2725.094368 |
| Standard InChI Key | InChIKey=ZRLDDUMADBWRJS-HOTGVXAUSA-N |
| Final Isomeric SMILES | C[NH](C)C[C@H](O)CO[C]1[CH][CH][C]([CH][C]1Cl)[S](=O)(=O)[C]2[CH][CH][C](OC[C@@H](O)C[NH](C)C)[C](Cl)[CH]2 |
| SMILES | C[NH](C[C@@H](CO[C]1[CH][CH][C]([CH][C]1Cl)S(=O)(=O)[C]1[CH][CH][C]([C]([CH]1)Cl)OC[C@H](C[NH](C)C)O)O)C |
| Gibbs energy | -2725.201016 |
| Thermal correction to Energy | 0.614682 |
| Thermal correction to Enthalpy | 0.615626 |
| Thermal correction to Gibbs energy | 0.508978 |
