| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2=C[C@@H](C(=O)[NH+]=c2c1)CN(Cc3ccc(cc3)F)S(=O)(=O)c4cccc(c4)C(=O)OC |
| Molar mass | 511.13391 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.71219 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.503346 |
| InChI | InChI=1/C26H34N4O5S/c1-6-19-16-24(30(2)13-11-18-7-9-21(33-4)23(15-18)34-5)29-26(28-19)36-17-20-8-10-22(35-20)25(31)27-12-14-32-3/h7-10,15-16H,6,11-14,17H2,1-5H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2052.808876 |
| Input SMILES | COc1ccc2=C[C@@H](C(=O)[NH+]=c2c1)CN(S(=O)(=O)c1cccc(c1)C(=O)OC)Cc1ccc(cc1)F |
| Number of orbitals | 592 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C26H34N4O5S/c1-6-19-16-24(30(2)13-11-18-7-9-21(33-4)23(15-18)34-5)29-26(28-19)36-17-20-8-10-22(35-20)25(31)27-12-14-32-3/h7-10,15-16H,6,11-14,17H2,1-5H3,(H,27,31) |
| Total Energy | -2052.778354 |
| Entropy | 3.323931D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2052.77741 |
| Standard InChI Key | InChIKey=XTCXIULAIMWGHE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C@H]1C[C@H]2NC(=O)[C@@H](CN(Cc3ccc(F)cc3)[S](O)(=O)c4cccc(c4)C(=O)OC)C=C2C=C1 |
| SMILES | CO[C@@H]1C=CC2=C[C@@H](C(=O)N[C@@H]2C1)CN([S@](=O)(c1cccc(c1)C(=O)OC)O)Cc1ccc(cc1)F |
| Gibbs energy | -2052.876513 |
| Thermal correction to Energy | 0.533869 |
| Thermal correction to Enthalpy | 0.534813 |
| Thermal correction to Gibbs energy | 0.43571 |
