| temp | 298.15 |
| method | RHF |
| smiles | c1cc(c(cc1Br)Br)NC(=O)Cn2cc(nn2)C[NH3+] |
| mol_mass | 387.94086 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.63385 |
| basis_count | 339 |
| energy_zpve | 0.25583 |
| final_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 |
| num_occ_orb | 95 |
| energy_at_0k | -5909.921435 |
| input_smiles | [NH3+]Cc1nnn(c1)CC(=O)Nc1ccc(cc1Br)Br |
| num_orbitals | 339 |
| num_virt_orb | 244 |
| final_std_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) |
| energy_thermochem | -5909.904207 |
| entropy_thermochem | 2.331109D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -5909.903262 |
| final_std_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 |
| final_canonical_smiles | [NH3]C[C]1[N][N][N]([CH]1)CC(=O)N[C]1[CH][CH][C]([CH][C]1Br)Br |
| gibbs_energy_thermochem | -5909.972764 |
| thermal_correction_to_energy | 0.273059 |
| thermal_correction_to_enthalpy | 0.274003 |
| thermal_correction_to_gibbs_energy | 0.204501 |
