| temp | 298.15 |
| method | RHF |
| smiles | c1ccc(cc1)CC[NH+]2CCN(CC2)c3c4c5c(sc4nc(n3)SCc6ccc(cc6)F)CCCC5 |
| mol_mass | 519.20524 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.65453 |
| basis_count | 612 |
| energy_zpve | 0.60982 |
| final_inchi | InChI=1/C29H32FN4S2/c30-23-12-10-22(11-13-23)20-35-29-31-27(26-24-8-4-5-9-25(24)36-28(26)32-29)34-18-16-33(17-19-34)15-14-21-6-2-1-3-7-21/h1-3,6-7,10-13,33H,4-5,8-9,14-20H2 |
| num_occ_orb | 137 |
| energy_at_0k | -2228.284475 |
| input_smiles | Fc1ccc(cc1)CSc1nc(N2CC[NH+](CC2)CCc2ccccc2)c2c(n1)sc1c2CCCC1 |
| num_orbitals | 612 |
| num_virt_orb | 475 |
| final_std_inchi | InChI=1S/C29H32FN4S2/c30-23-12-10-22(11-13-23)20-35-29-31-27(26-24-8-4-5-9-25(24)36-28(26)32-29)34-18-16-33(17-19-34)15-14-21-6-2-1-3-7-21/h1-3,6-7,10-13,33H,4-5,8-9,14-20H2 |
| energy_thermochem | -2228.254671 |
| entropy_thermochem | 3.288043D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2228.253727 |
| final_std_inchi_key | InChIKey=DBELOSYUQLPWER-UHFFFAOYSA-N |
| final_isomeric_smiles | F[C]1[CH][CH][C]([CH][CH]1)CS[C]2[N][C]3SC4=C(CCCC4)[C]3[C]([N]2)N5CC[NH](CC[C]6[CH][CH][CH][CH][CH]6)CC5 |
| final_canonical_smiles | F[C]1[CH][CH][C]([CH][CH]1)CS[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CCCC1)N1CC[NH](CC1)CC[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -2228.35176 |
| thermal_correction_to_energy | 0.639624 |
| thermal_correction_to_enthalpy | 0.640568 |
| thermal_correction_to_gibbs_energy | 0.542535 |
