| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](CC)C(=O)N1CCN(C[C@H]1C)C(=O)[C@@H]([C@@H](C)CC)NC(=O)CCCCC[NH3+] |
| Molar mass | 453.38047 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42868 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.793783 |
| InChI | InChI=1/C25H49N4O3/c1-6-9-13-21(8-3)24(31)29-17-16-28(18-20(29)5)25(32)23(19(4)7-2)27-22(30)14-11-10-12-15-26/h19-21,23H,6-18H2,1-5,26H3,(H,27,30)/t19-,20+,21-,23+/m0/s1/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1416.669217 |
| Input SMILES | CCCC[C@@H](C(=O)N1CCN(C[C@H]1C)C(=O)[C@@H]([C@H](CC)C)NC(=O)CCCCC[NH3+])CC |
| Number of orbitals | 578 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C25H49N4O3/c1-6-9-13-21(8-3)24(31)29-17-16-28(18-20(29)5)25(32)23(19(4)7-2)27-22(30)14-11-10-12-15-26/h19-21,23H,6-18H2,1-5,26H3,(H,27,30)/t19-,20+,21-,23+/m0/s1 |
| Total Energy | -1416.632617 |
| Entropy | 3.787422D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1416.631673 |
| Standard InChI Key | InChIKey=ASNIIRWMUUJWBP-OQLXKQOESA-N |
| Final Isomeric SMILES | CCCC[C@H](CC)C(=O)N1CCN(C[C@H]1C)C(=O)[C@H](NC(=O)CCCCC[NH3])[C@@H](C)CC |
| SMILES | CCCC[C@@H](C(=O)N1CCN(C[C@H]1C)C(=O)[C@@H]([C@H](CC)C)NC(=O)CCCCC[NH3])CC |
| Gibbs energy | -1416.744595 |
| Thermal correction to Energy | 0.830383 |
| Thermal correction to Enthalpy | 0.831328 |
| Thermal correction to Gibbs energy | 0.718405 |
