| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ncc2n1-c3ccc(cc3C(=N[C@@H]2O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)c5ccccc5F)Cl |
| Molar mass | 516.09738 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01344 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.453996 |
| InChI | InChI=1/C24H20ClFN3O7/c1-10-27-9-16-22(36-24-20(32)18(30)19(31)21(35-24)23(33)34)28-17(12-4-2-3-5-14(12)26)13-8-11(25)6-7-15(13)29(10)16/h2-9,18-22,24,30-32H,1H3/t18-,19-,20-,21+,22-,24-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2166.325374 |
| Input SMILES | Clc1ccc2-n3c(C)ncc3[C@H](N=C(c2c1)c1ccccc1F)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@H]([C@H]1O)O)O |
| Number of orbitals | 584 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C24H20ClFN3O7/c1-10-27-9-16-22(36-24-20(32)18(30)19(31)21(35-24)23(33)34)28-17(12-4-2-3-5-14(12)26)13-8-11(25)6-7-15(13)29(10)16/h2-9,18-22,24,30-32H,1H3/t18-,19-,20-,21+,22-,24-/m1/s1 |
| Total Energy | -2166.296681 |
| Entropy | 3.063659D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2166.295737 |
| Standard InChI Key | InChIKey=LEUPDBPEDICJGU-YYMNHGJGSA-N |
| Final Isomeric SMILES | Cc1ncc2[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@@H](O)[C@H]3O)C([O])=O)N=C([C]4[CH][CH][CH][CH][C]4F)[C]5[CH][C](Cl)[CH][CH][C]5n12 |
| SMILES | Cl[C]1[CH][CH][C]2[C]([CH]1)C(=N[C@@H](C1=[CH][N]=C(N21)C)O[C@H]1O[C@H]([C]([O])=O)[C@@H]([C@H]([C@H]1O)O)O)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2166.38708 |
| Thermal correction to Energy | 0.48269 |
| Thermal correction to Enthalpy | 0.483634 |
| Thermal correction to Gibbs energy | 0.392291 |
