| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]([C@@H](c1ccc(cc1)Br)n2cnc(n2)C#N)[NH3+] |
| Molar mass | 320.05108 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.79114 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.295837 |
| InChI | InChI=1/C13H15BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2H2,1,16H3/t11-,13+/m0/s1 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3342.601834 |
| Input SMILES | CC[C@@H]([C@H](n1cnc(n1)C#N)c1ccc(cc1)Br)[NH3+] |
| Number of orbitals | 330 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C13H15BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2H2,1,16H3/t11-,13+/m0/s1 |
| Total Energy | -3342.584694 |
| Entropy | 2.219252D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3342.58375 |
| Standard InChI Key | InChIKey=PZWWSGZOHDOMPB-WCQYABFASA-N |
| Final Isomeric SMILES | CC[C@H]([NH3])[C@@H]([C]1[CH][CH][C](Br)[CH][CH]1)N2[CH][N][C]([N]2)C#N |
| SMILES | CC[C@@H]([C@H]([N]1[CH][N][C]([N]1)C#N)[C]1[CH][CH][C]([CH][CH]1)Br)[NH3] |
| Gibbs energy | -3342.649917 |
| Thermal correction to Energy | 0.312977 |
| Thermal correction to Enthalpy | 0.313921 |
| Thermal correction to Gibbs energy | 0.247754 |
