| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC(=O)NC)[NH+]1CCN(CC1)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F |
| Molar mass | 491.11877 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.43577 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.435289 |
| InChI | InChI=1/C17H21F6N4O4S/c1-10(14(28)25-15(29)24-2)26-3-5-27(6-4-26)32(30,31)13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-10,26H,3-6H2,1-2H3,(H2,24,25,28,29)/t10-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2166.718849 |
| Input SMILES | CNC(=O)NC(=O)[C@@H]([NH+]1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C17H21F6N4O4S/c1-10(14(28)25-15(29)24-2)26-3-5-27(6-4-26)32(30,31)13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-10,26H,3-6H2,1-2H3,(H2,24,25,28,29)/t10-/m0/s1 |
| Total Energy | -2166.689569 |
| Entropy | 3.296361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2166.688625 |
| Standard InChI Key | InChIKey=BTGQMDPXIZEIJH-JTQLQIEISA-N |
| Final Isomeric SMILES | CNC(=O)NC(=O)[C@H](C)[NH]1CCN(CC1)[S]([O])(=O)[C]2[CH][C]([CH][C]([CH]2)C(F)(F)F)C(F)(F)F |
| SMILES | CNC(=O)NC(=O)[C@@H]([NH]1CCN(CC1)[S@]([O])(=O)[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)C(F)(F)F)C |
| Gibbs energy | -2166.786906 |
| Thermal correction to Energy | 0.464569 |
| Thermal correction to Enthalpy | 0.465513 |
| Thermal correction to Gibbs energy | 0.367232 |
