temp | 298.15 |
method | RHF |
smiles | Cc1nnc(s1)/N=C(/C(=O)N[C@H]2CCC[C@@H](C2)C)\[O-] |
mol_mass | 281.10722 |
pressure | 1 |
basis_set | 6-31G(d) |
homo_lumo | 11.34379 |
basis_count | 323 |
energy_zpve | 0.313115 |
final_inchi | InChI=1/C12H17N4O2S/c1-7-4-3-5-9(6-7)13-10(17)11(18)14-12-16-15-8(2)19-12/h7,9H,3-6H2,1-2H3,(H,13,17)/t7-,9-/m0/s1/f/h13H |
num_occ_orb | 75 |
energy_at_0k | -1229.07543 |
input_smiles | C[C@H]1CCC[C@@H](C1)NC(=O)/C(=N/c1nnc(s1)C)/[O-] |
num_orbitals | 323 |
num_virt_orb | 248 |
final_std_inchi | InChI=1S/C12H17N4O2S/c1-7-4-3-5-9(6-7)13-10(17)11(18)14-12-16-15-8(2)19-12/h7,9H,3-6H2,1-2H3,(H,13,17)/t7-,9-/m0/s1 |
energy_thermochem | -1229.057731 |
entropy_thermochem | 2.331410D-04 |
num_imaginary_freq | 0 |
enthalpy_thermochem | -1229.056787 |
final_std_inchi_key | InChIKey=OTHARXFQSONSMY-CBAPKCEASA-N |
final_isomeric_smiles | C[C@H]1CCC[C@@H](C1)NC(=O)C(=O)[N][C]2[N]N=C(C)S2 |
final_canonical_smiles | C[C@H]1CCC[C@@H](C1)NC(=O)[C]([N][C]1[N]N=C(S1)C)=O |
gibbs_energy_thermochem | -1229.126298 |
thermal_correction_to_energy | 0.330814 |
thermal_correction_to_enthalpy | 0.331758 |
thermal_correction_to_gibbs_energy | 0.262246 |