| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC[NH+](C2CC([NH2+]C(C2)(C)C)(C)C)C3CC([NH2+]C(C3)(C)C)(C)C)C |
| Molar mass | 467.4927 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.24125 |
| Number of basis functions | 617 |
| Zero Point Vibrational Energy | 0.959625 |
| InChI | InChI=1/C28H61N5/c1-23(2)13-20(14-24(3,4)30-23)29-19-33(21-15-25(5,6)31-26(7,8)16-21)22-17-27(9,10)32-28(11,12)18-22/h20-22,29,33H,13-19,30-32H2,1-12H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1365.846966 |
| Input SMILES | CC1(C)CC(NC[NH+](C2CC(C)(C)[NH2+]C(C2)(C)C)C2CC(C)(C)[NH2+]C(C2)(C)C)CC([NH2+]1)(C)C |
| Number of orbitals | 617 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C28H61N5/c1-23(2)13-20(14-24(3,4)30-23)29-19-33(21-15-25(5,6)31-26(7,8)16-21)22-17-27(9,10)32-28(11,12)18-22/h20-22,29,33H,13-19,30-32H2,1-12H3 |
| Total Energy | -1365.811275 |
| Entropy | 3.416200D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1365.810331 |
| Standard InChI Key | InChIKey=IBQQORFYJHDVNB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1(C)CC(CC(C)(C)[NH2]1)NC[NH](C2CC(C)(C)[NH2]C(C)(C)C2)C3CC(C)(C)[NH2]C(C)(C)C3 |
| SMILES | CC1(C)CC(NC[NH](C2CC(C)(C)[NH2]C(C2)(C)C)C2CC(C)(C)[NH2]C(C2)(C)C)CC([NH2]1)(C)C |
| Gibbs energy | -1365.912185 |
| Thermal correction to Energy | 0.995317 |
| Thermal correction to Enthalpy | 0.996261 |
| Thermal correction to Gibbs energy | 0.894407 |
