| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(C)(C)C)[NH+](C)C[C@@H](C(=O)N)N |
| Molar mass | 202.19194 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.92887 |
| Number of basis functions | 258 |
| Zero Point Vibrational Energy | 0.378431 |
| InChI | InChI=1/C10H24N3O/c1-7(10(2,3)4)13(5)6-8(11)9(12)14/h7-8,13H,6,11H2,1-5H3,(H2,12,14)/t7-,8+/m1/s1/f/h12H2 |
| Number of occupied orbitals | 56 |
| Energy at 0K | -630.28102 |
| Input SMILES | C[NH+]([C@@H](C(C)(C)C)C)C[C@@H](C(=O)N)N |
| Number of orbitals | 258 |
| Number of virtual orbitals | 202 |
| Standard InChI | InChI=1S/C10H24N3O/c1-7(10(2,3)4)13(5)6-8(11)9(12)14/h7-8,13H,6,11H2,1-5H3,(H2,12,14)/t7-,8+/m1/s1 |
| Total Energy | -630.26467 |
| Entropy | 2.080563D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -630.263726 |
| Standard InChI Key | InChIKey=HXVZFJWYDVICNN-SFYZADRCSA-N |
| Final Isomeric SMILES | C[C@@H]([NH](C)C[C@H](N)C(N)=O)C(C)(C)C |
| SMILES | C[NH]([C@@H](C(C)(C)C)C)C[C@@H]([C]([NH2])=O)N |
| Gibbs energy | -630.325758 |
| Thermal correction to Energy | 0.394781 |
| Thermal correction to Enthalpy | 0.395725 |
| Thermal correction to Gibbs energy | 0.333693 |
