| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)N2C[C@@H](CC2=O)C(=O)Nc3cc(ccc3C(=O)[O-])F |
| Molar mass | 476.12916 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2948 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.469294 |
| InChI | InChI=1/C22H23FN3O6S/c1-3-25(4-2)33(31,32)17-8-6-16(7-9-17)26-13-14(11-20(26)27)21(28)24-19-12-15(23)5-10-18(19)22(29)30/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,28)/t14-/m1/s1/f/h24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1955.54078 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)N1C[C@@H](CC1=O)C(=O)Nc1cc(F)ccc1C(=O)[O-])CC |
| Number of orbitals | 545 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H23FN3O6S/c1-3-25(4-2)33(31,32)17-8-6-16(7-9-17)26-13-14(11-20(26)27)21(28)24-19-12-15(23)5-10-18(19)22(29)30/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,28)/t14-/m1/s1 |
| Total Energy | -1955.511951 |
| Entropy | 3.194298D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.511006 |
| Standard InChI Key | InChIKey=RXNAMCRIQMAZNM-CQSZACIVSA-N |
| Final Isomeric SMILES | CCN(CC)[S]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)N2C[C@@H](CC2=O)C(=O)N[C]3[CH][C](F)[CH][CH][C]3C([O])=O |
| SMILES | CCN([S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)N1C[C@@H](CC1=O)C(=O)N[C]1[CH][C]([CH][CH][C]1[C]([O])=O)F)CC |
| Gibbs energy | -1955.606244 |
| Thermal correction to Energy | 0.498124 |
| Thermal correction to Enthalpy | 0.499068 |
| Thermal correction to Gibbs energy | 0.40383 |
