| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)[NH2+]Cc4ccc(cc4)OC(F)(F)F)O |
| Molar mass | 428.11434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83931 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.427753 |
| InChI | InChI=1/C20H21F3NO4S/c21-20(22,23)28-13-8-6-12(7-9-13)10-24-16-15-11-26-19(27-15)18(17(16)25)29-14-4-2-1-3-5-14/h1-9,15-19,25H,10-11,24H2/t15-,16-,17+,18-,19-/m1/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1818.681811 |
| Input SMILES | O[C@H]1[C@H]([NH2+]Cc2ccc(cc2)OC(F)(F)F)[C@H]2CO[C@@H]([C@@H]1Sc1ccccc1)O2 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C20H21F3NO4S/c21-20(22,23)28-13-8-6-12(7-9-13)10-24-16-15-11-26-19(27-15)18(17(16)25)29-14-4-2-1-3-5-14/h1-9,15-19,25H,10-11,24H2/t15-,16-,17+,18-,19-/m1/s1 |
| Total Energy | -1818.658064 |
| Entropy | 2.836760D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1818.65712 |
| Standard InChI Key | InChIKey=HCJIQBREEVKOCU-UJWQCDCRSA-N |
| Final Isomeric SMILES | O[C@H]1[C@H]([NH2]C[C]2[CH][CH][C]([CH][CH]2)OC(F)(F)F)[C@H]3CO[C@H](O3)[C@@H]1S[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O[C@H]1[C@H]([NH2]C[C]2[CH][CH][C]([CH][CH]2)OC(F)(F)F)[C@H]2CO[C@@H]([C@@H]1S[C]1[CH][CH][CH][CH][CH]1)O2 |
| Gibbs energy | -1818.741698 |
| Thermal correction to Energy | 0.451501 |
| Thermal correction to Enthalpy | 0.452445 |
| Thermal correction to Gibbs energy | 0.367867 |
