Version2.0 2018-11-16T07:45:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Aug-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)N)[NH3+] C02046876 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)N)[NH3+] C01[X(C3H9N2O1)] 39 C1 108 C[C@H]([NH3+])C(=O)N NC(=O)[C@@H]([NH3])C C[C@H]([NH3])C(N)=O InChIKey=ZCFIKVDVRCFNEB-REOHCLBHSA-N InChI=1S/C3H9N2O/c1-2(4)3(5)6/h2H,1,4H3,(H2,5,6)/t2-/m0/s1 InChI=1/C3H9N2O/c1-2(4)3(5)6/h2H,1,4H3,(H2,5,6)/t2-/m0/s1/f/h5H2 C[C@@H](C(=O)N)[NH3+] C01[X(C3H9N2O1)] 39 C01 108 C[C@H]([NH3+])C(=O)N NC(=O)[C@@H]([NH3])C C[C@H]([NH3])C(N)=O InChIKey=ZCFIKVDVRCFNEB-REOHCLBHSA-N InChI=1S/C3H9N2O/c1-2(4)3(5)6/h2H,1,4H3,(H2,5,6)/t2-/m0/s1 InChI=1/C3H9N2O/c1-2(4)3(5)6/h2H,1,4H3,(H2,5,6)/t2-/m0/s1/f/h5H2 262.9654826717 -302.4041702 1-A 584.3463 24 84 108 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.70923 -15.88764 -15.75563 -11.53768 -11.49790 -11.41228 -1.58563 -1.50916 -1.39537 -1.24150 -1.09463 -0.98871 -0.98006 -0.96419 -0.90650 -0.85442 -0.83079 -0.79674 -0.76220 -0.73464 -0.72377 -0.70824 -0.60796 -0.58358 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.00516 0.01690 0.05509 0.06206 0.08819 0.12268 0.12603 0.13370 0.14867 0.16421 0.18057 0.21510 0.25422 0.34029 0.41437 0.50505 0.54179 0.55863 0.56770 0.62971 0.66834 0.72181 0.75094 0.76682 0.78527 0.79712 0.82926 0.85401 0.88820 0.89887 0.92356 0.94882 0.95540 0.97479 0.99601 1.01365 1.01873 1.03605 1.07040 1.08124 1.15532 1.25174 1.27176 1.31706 1.40225 1.47850 1.48642 1.57523 1.66697 1.68804 1.75084 1.77290 1.85565 1.87303 1.91275 1.96312 1.99010 2.05729 2.09091 2.11264 2.18643 2.21255 2.24505 2.33454 2.41042 2.42159 2.45098 2.48186 2.50446 2.59674 2.65011 2.73990 2.79477 2.84920 2.88476 3.08346 3.20679 3.31953 3.99789 4.10269 4.31975 4.49740 4.60804 4.79826

15.73948 -4.4425 0.8057 -3.1053 5.4797 |XX|YY|ZZ|XY|XZ|YZ| -16.6189 -28.8801 -32.6159 9.4377 -0.5101 1.9323

|XX|YY|ZZ|XY|XZ|YZ| 9.4194 -2.8418 -6.5776 9.4377 -0.5101 1.9323

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 0.7392 -2.8999 -4.2634 -9.5781 -2.6044 -5.1557 -4.6595 -2.0870 -7.5815 -3.9424

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