| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]([C@@H](c1cnn(c1)C)N(C)Cc2ccncc2)[NH3+] |
| Molar mass | 260.18752 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49073 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.386331 |
| InChI | InChI=1/C14H22N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9H2,1-3,15H3/t11-,14-/m0/s1 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -814.55562 |
| Input SMILES | CN([C@H](c1cnn(c1)C)[C@@H]([NH3+])C)Cc1ccncc1 |
| Number of orbitals | 329 |
| Number of virtual orbitals | 259 |
| Standard InChI | InChI=1S/C14H22N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9H2,1-3,15H3/t11-,14-/m0/s1 |
| Total Energy | -814.537386 |
| Entropy | 2.269764D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -814.536442 |
| Standard InChI Key | InChIKey=GYSKQWRXGAVZTQ-FZMZJTMJSA-N |
| Final Isomeric SMILES | C[C@H]([NH3])[C@@H]([C]1[CH][N]N(C)[CH]1)N(C)C[C]2[CH][CH][N][CH][CH]2 |
| SMILES | C[C@@H]([C@@H]([C]1[CH][N][N]([CH]1)C)N(C[C]1[CH][CH][N][CH][CH]1)C)[NH3] |
| Gibbs energy | -814.604115 |
| Thermal correction to Energy | 0.404565 |
| Thermal correction to Enthalpy | 0.405509 |
| Thermal correction to Gibbs energy | 0.337836 |
