Con. ET (Hartree) ER Point Group Hartree (x10-2) eV Kcal/mole cm-1 Kelvin C-1 -630.21003038 0.00000 0.0 0.0 0.0 0.000000 C1 C-2 -630.20763457 0.00239581 6.52 1.5034 525.82 756.54 C1 C-3 -630.2075066 0.00252378 6.87 1.5837 553.90 796.95 C1 C-4 -630.20734022 0.00269016 7.32 1.6881 590.42 849.49 C1 C-5 -630.20656242 0.00346796 9.44 2.1762 761.13 1095.10 C1 C-6 -630.20637205 0.00368533 10.03 2.3126 808.84 1163.74 C1 C-7 -630.20591794 0.00411294 11.19 2.5809 902.68 1298.77 C1 C-8 -630.20549309 0.00453729 12.35 2.8472 995.82 1432.77 C1 C-9 -630.20499927 0.00503111 13.69 3.1571 1104.20 1588.71 C1 C-10 -630.20417585 0.00585453 15.93 3.6738 1284.92 1848.72 C1 C-11 -630.20161342 0.00841646 22.90 5.2814 1847.20 2657.72 C1 C-12 -630.19973750 0.01029288 28.01 6.4589 2259.03 3250.26 C1 C-13 -630.19862017 0.01141021 31.05 7.1600 2504.25 3603.08 C1 C-14 -630.19794310 0.01208728 32.89 7.5849 2652.85 3816.89 C1 C-15 -630.19568471 0.01434567 39.04 9.0020 3148.51 4530.03 C1 Con. → Conformer, ET → Total energy, ER → Relative energy.

Table 2: Thermo-molecular parameters of the conformer (C-1) of zwitterionic L-TYR.