| temp | 298.15 |
| method | RHF |
| smiles | CCCCOc1ccc(cc1)c2cc3c(=O)n(ccn3n2)CC(=O)Nc4ccc(c(c4)C)Br |
| mol_mass | 508.111 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.31684 |
| basis_count | 560 |
| energy_zpve | 0.500221 |
| final_inchi | InChI=1/C25H25BrN4O3/c1-3-4-13-33-20-8-5-18(6-9-20)22-15-23-25(32)29(11-12-30(23)28-22)16-24(31)27-19-7-10-21(26)17(2)14-19/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,27,31)/f/h27H |
| num_occ_orb | 131 |
| energy_at_0k | -3973.058 |
| input_smiles | CCCCOc1ccc(cc1)c1nn2c(c1)c(=O)n(cc2)CC(=O)Nc1ccc(c(c1)C)Br |
| num_orbitals | 560 |
| num_virt_orb | 429 |
| final_std_inchi | InChI=1S/C25H25BrN4O3/c1-3-4-13-33-20-8-5-18(6-9-20)22-15-23-25(32)29(11-12-30(23)28-22)16-24(31)27-19-7-10-21(26)17(2)14-19/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,27,31) |
| energy_thermochem | -3973.029325 |
| entropy_thermochem | 3.226061D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3973.028381 |
| final_std_inchi_key | InChIKey=UCXHGBSZZDCNAJ-UHFFFAOYSA-N |
| final_isomeric_smiles | CCCCO[C]1[CH][CH][C]([CH][CH]1)[C]2[CH][C]3N([N]2)C=CN(CC(=O)N[C]4[CH][CH][C](Br)[C](C)[CH]4)C3=O |
| final_canonical_smiles | CCCCO[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][C]2[N]([N]1)C=CN(C2=O)CC(=O)N[C]1[CH][CH][C]([C]([CH]1)C)Br |
| gibbs_energy_thermochem | -3973.124566 |
| thermal_correction_to_energy | 0.528896 |
| thermal_correction_to_enthalpy | 0.52984 |
| thermal_correction_to_gibbs_energy | 0.433654 |
