| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)C(=O)Oc2c(cc(cc2Cl)Cl)[C@@H](CC(=O)N)[NH3+] |
| Molar mass | 443.07767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28827 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.421045 |
| InChI | InChI=1/C19H21Cl2N2O6/c1-26-14-4-9(5-15(27-2)18(14)28-3)19(25)29-17-11(13(22)8-16(23)24)6-10(20)7-12(17)21/h4-7,13H,8H2,1-3,22H3,(H2,23,24)/t13-/m1/s1/f/h23H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2208.135811 |
| Input SMILES | COc1c(OC)cc(cc1OC)C(=O)Oc1c(Cl)cc(cc1[C@@H](CC(=O)N)[NH3+])Cl |
| Number of orbitals | 485 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C19H21Cl2N2O6/c1-26-14-4-9(5-15(27-2)18(14)28-3)19(25)29-17-11(13(22)8-16(23)24)6-10(20)7-12(17)21/h4-7,13H,8H2,1-3,22H3,(H2,23,24)/t13-/m1/s1 |
| Total Energy | -2208.10806 |
| Entropy | 3.018078D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2208.107116 |
| Standard InChI Key | InChIKey=PDQNHMVWRIUKPU-CYBMUJFWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)C(=O)O[C]2[C](Cl)[CH][C](Cl)[CH][C]2[C@H]([NH3])CC(N)=O |
| SMILES | CO[C]1[C]([CH][C]([CH][C]1OC)[C](=O)O[C]1[C]([CH][C]([CH][C]1[C@@H](C[C]([NH2])=O)[NH3])Cl)Cl)OC |
| Gibbs energy | -2208.1971 |
| Thermal correction to Energy | 0.448796 |
| Thermal correction to Enthalpy | 0.44974 |
| Thermal correction to Gibbs energy | 0.359755 |
