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 CC(C)(C)ON C02168687 RHF 6-31G(d) (6D,7F) CC(C)(C)ON C01[X(C4H11N1O1)] 45 C1 112 NOC(C)(C)C NOC(C)(C)C CC(C)(C)ON InChIKey=KKVUFSINQFSJNK-UHFFFAOYSA-N InChI=1S/C4H11NO/c1-4(2,3)6-5/h5H2,1-3H3 InChI=1/C4H11NO/c1-4(2,3)6-5/h5H2,1-3H3 CC(C)(C)ON C01[X(C4H11N1O1)] 45 C01 112 NOC(C)(C)C NOC(C)(C)C CC(C)(C)ON InChIKey=KKVUFSINQFSJNK-UHFFFAOYSA-N InChI=1S/C4H11NO/c1-4(2,3)6-5/h5H2,1-3H3 InChI=1/C4H11NO/c1-4(2,3)6-5/h5H2,1-3H3 273.3451494329 -287.1227964 1-A 616.2682 25 87 112 |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| -20.57469 -15.59477 -11.27541 -11.20389 -11.20060 -11.20058 -1.40957 -1.12118 -1.02129 -0.93307 -0.93226 -0.75050 -0.69823 -0.65475 -0.63867 -0.60501 -0.57084 -0.53942 -0.52842 -0.52337 -0.50991 -0.49308 -0.46481 -0.41638 -0.40006 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4.1547 -0.3912 -3.7635 0.0004 1.9785 -0.0009 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -27.7687 -0.0043 -2.4759 -7.4830 -0.0021 -6.8351 -1.1218 0.0022 -4.0831 0.0021 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -323.4399 -221.6489 -210.8547 0.0109 26.5476 0.0012 0.0007 2.5190 0.0008 -91.7741 -98.9799 -71.5203 -0.0013 1.7973 0.0004 0 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