| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1CC[NH+](CC1)C[C@H](COc2ccc3c(c2)oc(c(c3=O)Oc4ccc(cc4)Cl)C)O |
| Molar mass | 516.17891 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16908 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.593482 |
| InChI | InChI=1/C27H31ClNO7/c1-3-33-27(32)18-10-12-29(13-11-18)15-20(30)16-34-22-8-9-23-24(14-22)35-17(2)26(25(23)31)36-21-6-4-19(28)5-7-21/h4-9,14,18,20,29-30H,3,10-13,15-16H2,1-2H3/t20-/m1/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2077.681552 |
| Input SMILES | CCOC(=O)C1CC[NH+](CC1)C[C@H](COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Cl)C)O |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H31ClNO7/c1-3-33-27(32)18-10-12-29(13-11-18)15-20(30)16-34-22-8-9-23-24(14-22)35-17(2)26(25(23)31)36-21-6-4-19(28)5-7-21/h4-9,14,18,20,29-30H,3,10-13,15-16H2,1-2H3/t20-/m1/s1 |
| Total Energy | -2077.649219 |
| Entropy | 3.504243D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2077.648274 |
| Standard InChI Key | InChIKey=LJXPQGDLYCXDDV-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CC[NH](CC1)C[C@@H](O)CO[C]2[CH][CH][C]3[C]([CH]2)OC(=C(O[C]4[CH][CH][C](Cl)[CH][CH]4)C3=O)C |
| SMILES | CCOC(=O)[C@@H]1CC[NH](CC1)C[C@H](CO[C]1[CH][CH][C]2[C]([CH]1)OC(=C(C2=O)O[C]1[CH][CH][C]([CH][CH]1)Cl)C)O |
| Gibbs energy | -2077.752753 |
| Thermal correction to Energy | 0.625815 |
| Thermal correction to Enthalpy | 0.626759 |
| Thermal correction to Gibbs energy | 0.52228 |
