temp | 298.15 |
method | RHF |
smiles | C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N |
mol_mass | 263.19976 |
pressure | 1 |
basis_set | 6-31G(d) |
homo_lumo | 11.39767 |
basis_count | 335 |
energy_zpve | 0.416365 |
final_inchi | InChI=1/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1/f/h17H |
num_occ_orb | 72 |
energy_at_0k | -820.381364 |
input_smiles | C[C@H](N(c1ccc(cc1)N)C)C(=O)NCCC(C)C |
num_orbitals | 335 |
num_virt_orb | 263 |
final_std_inchi | InChI=1S/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1 |
energy_thermochem | -820.361399 |
entropy_thermochem | 2.415965D-04 |
num_imaginary_freq | 0 |
enthalpy_thermochem | -820.360454 |
final_std_inchi_key | InChIKey=KIGIKSBTSLLBJF-LBPRGKRZSA-N |
final_isomeric_smiles | CC(C)CCNC(=O)[C@H](C)N(C)[C]1[CH][CH][C](N)[CH][CH]1 |
final_canonical_smiles | C[C@H](N([C]1[CH][CH][C]([CH][CH]1)N)C)C(=O)NCCC(C)C |
gibbs_energy_thermochem | -820.432486 |
thermal_correction_to_energy | 0.43633 |
thermal_correction_to_enthalpy | 0.437274 |
thermal_correction_to_gibbs_energy | 0.365242 |