| temp | 298.15 |
| method | RHF |
| smiles | c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5 |
| mol_mass | 459.18547 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 6.2534 |
| basis_count | 553 |
| energy_zpve | 0.53059 |
| final_inchi | InChI=1/C26H27N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23,28H,11-14,16-17H2,(H,27,31)(H,29,32)/t23-/m1/s1/f/h27,29H |
| num_occ_orb | 121 |
| energy_at_0k | -1764.616613 |
| input_smiles | O=C(C(=O)NCCC1=c2ccccc2=[NH+]C1)NC[C@@H](N1CCc2c1cccc2)c1cccs1 |
| num_orbitals | 553 |
| num_virt_orb | 432 |
| final_std_inchi | InChI=1S/C26H27N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23,28H,11-14,16-17H2,(H,27,31)(H,29,32)/t23-/m1/s1 |
| energy_thermochem | -1764.589132 |
| entropy_thermochem | 3.127922D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1764.588187 |
| final_std_inchi_key | InChIKey=HFSVQQABPKPJTP-HSZRJFAPSA-N |
| final_isomeric_smiles | O=C(NCCC1=C2C=CC=C[C]2NC1)C(=O)NC[C@@H](N3CC[C]4[CH][CH][CH][CH][C]34)c5sccc5 |
| final_canonical_smiles | O=[C]([NH]C[C@@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)C1=[CH][CH]=CS1)[C]([NH]CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)=O |
| gibbs_energy_thermochem | -1764.681446 |
| thermal_correction_to_energy | 0.558071 |
| thermal_correction_to_enthalpy | 0.559015 |
| thermal_correction_to_gibbs_energy | 0.465757 |
