| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cc(cc(c3)F)F |
| Molar mass | 467.24699 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67277 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.602636 |
| InChI | InChI=1/C23H33F2N4O4/c1-22(2,3)33-21(32)28-9-8-27-19(30)18-13-29(14-23(18)4-6-26-7-5-23)20(31)15-10-16(24)12-17(25)11-15/h10-12,18H,4-9,13-14,26H2,1-3H3,(H,27,30)(H,28,32)/t18-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1605.565836 |
| Input SMILES | O=C(OC(C)(C)C)NCCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(F)cc(c1)F |
| Number of orbitals | 561 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H33F2N4O4/c1-22(2,3)33-21(32)28-9-8-27-19(30)18-13-29(14-23(18)4-6-26-7-5-23)20(31)15-10-16(24)12-17(25)11-15/h10-12,18H,4-9,13-14,26H2,1-3H3,(H,27,30)(H,28,32)/t18-/m1/s1 |
| Total Energy | -1605.534916 |
| Entropy | 3.348851D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1605.533971 |
| Standard InChI Key | InChIKey=FEQHJIQBWRAJTH-GOSISDBHSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][C](F)[CH][C](F)[CH]3 |
| SMILES | O=C(OC(C)(C)C)NCC[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][C]([CH][C]([CH]1)F)F |
| Gibbs energy | -1605.633817 |
| Thermal correction to Energy | 0.633556 |
| Thermal correction to Enthalpy | 0.6345 |
| Thermal correction to Gibbs energy | 0.534655 |
