| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)F |
| Molar mass | 476.15297 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73101 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.494415 |
| InChI | InChI=1/C22H25FN4O5S/c1-4-26(5-2)33(31,32)18-12-10-17(11-13-18)24-19(28)14-27-20(29)22(3,25-21(27)30)15-6-8-16(23)9-7-15/h6-13H,4-5,14H2,1-3H3,(H,24,28)(H,25,30)/t22-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1936.225608 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)NC(=O)CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)F)CC |
| Number of orbitals | 549 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H25FN4O5S/c1-4-26(5-2)33(31,32)18-12-10-17(11-13-18)24-19(28)14-27-20(29)22(3,25-21(27)30)15-6-8-16(23)9-7-15/h6-13H,4-5,14H2,1-3H3,(H,24,28)(H,25,30)/t22-/m1/s1 |
| Total Energy | -1936.195719 |
| Entropy | 3.283481D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1936.194775 |
| Standard InChI Key | InChIKey=CDMZGLILORUQOR-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN2C(=O)N[C@](C)([C]3[CH][CH][C](F)[CH][CH]3)C2=O |
| SMILES | CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)F)CC |
| Gibbs energy | -1936.292672 |
| Thermal correction to Energy | 0.524304 |
| Thermal correction to Enthalpy | 0.525248 |
| Thermal correction to Gibbs energy | 0.427351 |
