| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1Br)Br)NC(=O)Cn2cc(nn2)C[NH3+] |
| Molar mass | 387.94086 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63385 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.25583 |
| InChI | InChI=1/C11H12Br2N5O/c12-7-1-2-10(9(13)3-7)15-11(19)6-18-5-8(4-14)16-17-18/h1-3,5H,4,6H2,14H3,(H,15,19)/f/h15H |
| Number of occupied orbitals | 95 |
| Energy at 0K | -5909.921435 |
| Input SMILES | [NH3+]Cc1nnn(c1)CC(=O)Nc1ccc(cc1Br)Br |
| Number of orbitals | 339 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C11H12Br2N5O/c12-7-1-2-10(9(13)3-7)15-11(19)6-18-5-8(4-14)16-17-18/h1-3,5H,4,6H2,14H3,(H,15,19) |
| Total Energy | -5909.904207 |
| Entropy | 2.331109D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -5909.903262 |
| Standard InChI Key | InChIKey=IIRLOHUEFVOKPT-UHFFFAOYSA-N |
| Final Isomeric SMILES | [NH3]C[C]1[CH]N(CC(=O)N[C]2[CH][CH][C](Br)[CH][C]2Br)[N][N]1 |
| SMILES | [NH3]C[C]1[N][N][N]([CH]1)CC(=O)N[C]1[CH][CH][C]([CH][C]1Br)Br |
| Gibbs energy | -5909.972764 |
| Thermal correction to Energy | 0.273059 |
| Thermal correction to Enthalpy | 0.274003 |
| Thermal correction to Gibbs energy | 0.204501 |
