| temp | 298.15 |
| method | RHF |
| smiles | COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4cc(ccc4Cl)[N+](=O)[O-])Cl |
| mol_mass | 510.07696 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.3454 |
| basis_count | 551 |
| energy_zpve | 0.460996 |
| final_inchi | InChI=1/C21H22Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12,26H,6-11H2,1H3,(H,24,29)/f/h24H |
| num_occ_orb | 132 |
| energy_at_0k | -2695.432177 |
| input_smiles | COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1cc(ccc1Cl)[N+](=O)[O-] |
| num_orbitals | 551 |
| num_virt_orb | 419 |
| final_std_inchi | InChI=1S/C21H22Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12,26H,6-11H2,1H3,(H,24,29) |
| energy_thermochem | -2695.403673 |
| entropy_thermochem | 3.174006D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2695.402728 |
| final_std_inchi_key | InChIKey=AZLOGJPKUVWXKC-UHFFFAOYSA-N |
| final_isomeric_smiles | CO[C]1[C](Cl)[CH][CH][C]2SC(=N[C]12)N3CC[NH](CCNC(=O)[C]4[CH][C]([CH][CH][C]4Cl)N([O])[O])CC3 |
| final_canonical_smiles | CO[C]1[C]([CH][CH][C]2[C]1N=C(S2)N1CC[NH](CC1)CCNC(=O)[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O])Cl |
| gibbs_energy_thermochem | -2695.497361 |
| thermal_correction_to_energy | 0.4895 |
| thermal_correction_to_enthalpy | 0.490444 |
| thermal_correction_to_gibbs_energy | 0.395812 |
