| temp | 298.15 |
| method | RHF |
| smiles | COc1ccc(cc1)NCc2nnc(n2N)SCC(=O)Nc3cc(c(c(c3)OC)OC)OC |
| mol_mass | 474.16854 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.37209 |
| basis_count | 551 |
| energy_zpve | 0.50834 |
| final_inchi | InChI=1/C21H26N6O5S/c1-29-15-7-5-13(6-8-15)23-11-18-25-26-21(27(18)22)33-12-19(28)24-14-9-16(30-2)20(32-4)17(10-14)31-3/h5-10,23H,11-12,22H2,1-4H3,(H,24,28)/f/h24H |
| num_occ_orb | 125 |
| energy_at_0k | -1908.262981 |
| input_smiles | COc1ccc(cc1)NCc1nnc(n1N)SCC(=O)Nc1cc(OC)c(c(c1)OC)OC |
| num_orbitals | 551 |
| num_virt_orb | 426 |
| final_std_inchi | InChI=1S/C21H26N6O5S/c1-29-15-7-5-13(6-8-15)23-11-18-25-26-21(27(18)22)33-12-19(28)24-14-9-16(30-2)20(32-4)17(10-14)31-3/h5-10,23H,11-12,22H2,1-4H3,(H,24,28) |
| energy_thermochem | -1908.231224 |
| entropy_thermochem | 3.436659D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1908.23028 |
| final_std_inchi_key | InChIKey=VBNIKYCFKZIUAQ-UHFFFAOYSA-N |
| final_isomeric_smiles | CO[C]1[CH][CH][C]([CH][CH]1)NCC2=N[N][C](SCC(=O)N[C]3[CH][C](OC)[C](OC)[C]([CH]3)OC)N2N |
| final_canonical_smiles | CO[C]1[CH][CH][C]([CH][CH]1)NCC1=[N][N][C](N1N)SCC(=O)N[C]1[CH][C]([C]([C]([CH]1)OC)OC)OC |
| gibbs_energy_thermochem | -1908.332744 |
| thermal_correction_to_energy | 0.540097 |
| thermal_correction_to_enthalpy | 0.541041 |
| thermal_correction_to_gibbs_energy | 0.438577 |
