| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCN([C@H](C1)C(=O)N)C(=O)CC2CCC(CC2)[NH3+] |
| Molar mass | 268.2025 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.37047 |
| Number of basis functions | 337 |
| Zero Point Vibrational Energy | 0.438918 |
| InChI | InChI=1/C14H26N3O2/c15-11-6-4-10(5-7-11)9-13(18)17-8-2-1-3-12(17)14(16)19/h10-12H,1-9H2,15H3,(H2,16,19)/t10-,11-,12-/m1/s1/f/h16H2 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -857.772768 |
| Input SMILES | NC(=O)[C@H]1CCCCN1C(=O)CC1CCC(CC1)[NH3+] |
| Number of orbitals | 337 |
| Number of virtual orbitals | 264 |
| Standard InChI | InChI=1S/C14H26N3O2/c15-11-6-4-10(5-7-11)9-13(18)17-8-2-1-3-12(17)14(16)19/h10-12H,1-9H2,15H3,(H2,16,19)/t10-,11-,12-/m1/s1 |
| Total Energy | -857.754815 |
| Entropy | 2.204260D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -857.753871 |
| Standard InChI Key | InChIKey=KTVHIFHWXGLTQX-IJLUTSLNSA-N |
| Final Isomeric SMILES | NC(=O)[C@H]1CCCCN1C(=O)C[C@@H]2CC[C@@H]([NH3])CC2 |
| SMILES | [NH3][C@@H]1CC[C@H](CC1)CC(=O)N1CCCC[C@@H]1C(=O)N |
| Gibbs energy | -857.819591 |
| Thermal correction to Energy | 0.456871 |
| Thermal correction to Enthalpy | 0.457815 |
| Thermal correction to Gibbs energy | 0.392094 |
