| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CC(C)C)[NH+](C)CC[C@@](C)(C(=O)N)[NH2+]C(C)C |
| Molar mass | 273.27801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.5656 |
| Number of basis functions | 355 |
| Zero Point Vibrational Energy | 0.543611 |
| InChI | InChI=1/C15H35N3O/c1-11(2)10-13(5)18(7)9-8-15(6,14(16)19)17-12(3)4/h11-13,18H,8-10,17H2,1-7H3,(H2,16,19)/t13-,15+/m1/s1/f/h16H2 |
| Number of occupied orbitals | 76 |
| Energy at 0K | -825.564149 |
| Input SMILES | CC(C[C@H]([NH+](CC[C@@](C(=O)N)([NH2+]C(C)C)C)C)C)C |
| Number of orbitals | 355 |
| Number of virtual orbitals | 279 |
| Standard InChI | InChI=1S/C15H35N3O/c1-11(2)10-13(5)18(7)9-8-15(6,14(16)19)17-12(3)4/h11-13,18H,8-10,17H2,1-7H3,(H2,16,19)/t13-,15+/m1/s1 |
| Total Energy | -825.540882 |
| Entropy | 2.591212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -825.539938 |
| Standard InChI Key | InChIKey=ZTNUHYRGAKEOGG-HIFRSBDPSA-N |
| Final Isomeric SMILES | CC(C)C[C@@H](C)[NH](C)CC[C@](C)([NH2]C(C)C)C(N)=O |
| SMILES | CC(C[C@H]([NH](CC[C@@](C(=O)N)([NH2]C(C)C)C)C)C)C |
| Gibbs energy | -825.617195 |
| Thermal correction to Energy | 0.566878 |
| Thermal correction to Enthalpy | 0.567822 |
| Thermal correction to Gibbs energy | 0.490564 |
