| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)C2=N[C@@H]([NH2+][C@@H](C2)c3cc(ccc3O)Cl)c4ccc(cc4)C(=O)OC |
| Molar mass | 465.15811 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29208 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.516478 |
| InChI | InChI=1/C26H26ClN2O4/c1-3-33-20-11-8-16(9-12-20)22-15-23(21-14-19(27)10-13-24(21)30)29-25(28-22)17-4-6-18(7-5-17)26(31)32-2/h4-14,23,25,30H,3,15,29H2,1-2H3/t23-,25-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1866.84847 |
| Input SMILES | CCOc1ccc(cc1)C1=N[C@@H]([NH2+][C@@H](C1)c1cc(Cl)ccc1O)c1ccc(cc1)C(=O)OC |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26ClN2O4/c1-3-33-20-11-8-16(9-12-20)22-15-23(21-14-19(27)10-13-24(21)30)29-25(28-22)17-4-6-18(7-5-17)26(31)32-2/h4-14,23,25,30H,3,15,29H2,1-2H3/t23-,25-/m0/s1 |
| Total Energy | -1866.820138 |
| Entropy | 3.108234D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1866.819193 |
| Standard InChI Key | InChIKey=GWVZTSIXYHOZIM-ZCYQVOJMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)C2=N[C@@H]([NH2][C@@H](C2)[C]3[CH][C](Cl)[CH][CH][C]3O)[C]4[CH][CH][C]([CH][CH]4)C(=O)OC |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)C1=N[C@@H]([NH2][C@@H](C1)[C]1[CH][C]([CH][CH][C]1O)Cl)[C]1[CH][CH][C]([CH][CH]1)C(=O)OC |
| Gibbs energy | -1866.911865 |
| Thermal correction to Energy | 0.54481 |
| Thermal correction to Enthalpy | 0.545754 |
| Thermal correction to Gibbs energy | 0.453083 |
