temp | 298.15 |
method | RHF |
smiles | Cc1ccc(cc1)[C@H]2C3=C(CN(C3=O)C)NC(=O)N2 |
mol_mass | 257.11643 |
pressure | 1 |
basis_set | 6-31G(d) |
homo_lumo | 11.91142 |
basis_count | 315 |
energy_zpve | 0.296711 |
final_inchi | InChI=1/C14H15N3O2/c1-8-3-5-9(6-4-8)12-11-10(15-14(19)16-12)7-17(2)13(11)18/h3-6,12H,7H2,1-2H3,(H2,15,16,19)/t12-/m0/s1/f/h15-16H |
num_occ_orb | 68 |
energy_at_0k | -851.718082 |
input_smiles | O=C1NC2=C([C@@H](N1)c1ccc(cc1)C)C(=O)N(C2)C |
num_orbitals | 315 |
num_virt_orb | 247 |
final_std_inchi | InChI=1S/C14H15N3O2/c1-8-3-5-9(6-4-8)12-11-10(15-14(19)16-12)7-17(2)13(11)18/h3-6,12H,7H2,1-2H3,(H2,15,16,19)/t12-/m0/s1 |
energy_thermochem | -851.701728 |
entropy_thermochem | 2.156633D-04 |
num_imaginary_freq | 0 |
enthalpy_thermochem | -851.700784 |
final_std_inchi_key | InChIKey=OULBPANAKVXCBX-LBPRGKRZSA-N |
final_isomeric_smiles | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2NC(=O)NC3=C2C(=O)N(C)C3 |
final_canonical_smiles | O=C1NC2=C([C@@H](N1)[C]1[CH][CH][C]([CH][CH]1)C)C(=O)N(C2)C |
gibbs_energy_thermochem | -851.765084 |
thermal_correction_to_energy | 0.313065 |
thermal_correction_to_enthalpy | 0.314009 |
thermal_correction_to_gibbs_energy | 0.249709 |