| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1OCC(F)(F)F)C)C[NH+](C)[C@H](C)C(=O)c2c(n(c(=O)n(c2=O)C)C)N |
| Molar mass | 457.20627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43576 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.52903 |
| InChI | InChI=1/C21H28F3N4O4/c1-11-7-14(8-12(2)17(11)32-10-21(22,23)24)9-26(4)13(3)16(29)15-18(25)27(5)20(31)28(6)19(15)30/h7-8,13,26H,9-10,25H2,1-6H3/t13-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1626.45913 |
| Input SMILES | Cc1cc(cc(c1OCC(F)(F)F)C)C[NH+]([C@@H](C(=O)c1c(N)n(C)c(=O)n(c1=O)C)C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C21H28F3N4O4/c1-11-7-14(8-12(2)17(11)32-10-21(22,23)24)9-26(4)13(3)16(29)15-18(25)27(5)20(31)28(6)19(15)30/h7-8,13,26H,9-10,25H2,1-6H3/t13-/m1/s1 |
| Total Energy | -1626.428357 |
| Entropy | 3.264162D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1626.427413 |
| Standard InChI Key | InChIKey=ZWEOMASBELBDGY-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C](C)[C]1OCC(F)(F)F)C[NH](C)[C@H](C)[C]([O])[C]2[C](N)N(C)C(=O)N(C)C2=O |
| SMILES | C[NH]([C@@H]([C]([C]1[C]([NH2])N(C(=O)N(C1=O)C)C)[O])C)C[C]1[CH][C]([C]([C]([CH]1)C)OCC(F)(F)F)C |
| Gibbs energy | -1626.524734 |
| Thermal correction to Energy | 0.559803 |
| Thermal correction to Enthalpy | 0.560747 |
| Thermal correction to Gibbs energy | 0.463426 |
