temp | 298.15 |
method | RHF |
smiles | CC1(CC(=C(C(=O)C1)/C=N/CCN2CCN(CC2)[C@@H]3CC(=O)N(C3=O)c4ccccc4)[O-])C |
mol_mass | 451.23453 |
pressure | 1 |
basis_set | 6-31G(d) |
homo_lumo | 8.32961 |
basis_count | 557 |
energy_zpve | 0.57587 |
final_inchi | InChI=1/C25H31N4O4/c1-25(2)15-21(30)19(22(31)16-25)17-26-8-9-27-10-12-28(13-11-27)20-14-23(32)29(24(20)33)18-6-4-3-5-7-18/h3-7,17,20H,8-16H2,1-2H3/t20-/m1/s1 |
num_occ_orb | 121 |
energy_at_0k | -1481.472679 |
input_smiles | [O-]C1=C(/C=N/CCN2CCN(CC2)[C@@H]2CC(=O)N(C2=O)c2ccccc2)C(=O)CC(C1)(C)C |
num_orbitals | 557 |
num_virt_orb | 436 |
final_std_inchi | InChI=1S/C25H31N4O4/c1-25(2)15-21(30)19(22(31)16-25)17-26-8-9-27-10-12-28(13-11-27)20-14-23(32)29(24(20)33)18-6-4-3-5-7-18/h3-7,17,20H,8-16H2,1-2H3/t20-/m1/s1 |
energy_thermochem | -1481.443907 |
entropy_thermochem | 3.180916D-04 |
num_imaginary_freq | 0 |
enthalpy_thermochem | -1481.442963 |
final_std_inchi_key | InChIKey=CLRRTSMKARXNSM-HXUWFJFHSA-N |
final_isomeric_smiles | CC1(C)CC(=O)[C](C=NCCN2CCN(CC2)[C@@H]3CC(=O)N([C]4[CH][CH][CH][CH][CH]4)C3=O)C(=O)C1 |
final_canonical_smiles | O=C1[C@@H](CC(=O)N1[C]1[CH][CH][CH][CH][CH]1)[N@@]1CCN(CC1)CC/N=[CH][C]1[C](=O)CC(C[C]1=O)(C)C |
gibbs_energy_thermochem | -1481.537802 |
thermal_correction_to_energy | 0.604641 |
thermal_correction_to_enthalpy | 0.605586 |
thermal_correction_to_gibbs_energy | 0.510747 |