%mem=1gb
%nproc=4
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

creatinine_4049

0 1
C 0.0623 1.5373 -0.7311
C 1.3873 -0.3504 0.1192
C 0.9110 -1.6420 0.5124
C -0.7935 -0.4835 0.3005
N -2.0478 -0.2153 0.3693
N -0.3559 -1.6336 0.6413
N 0.1704 0.2919 -0.0940
O 1.6121 -2.6224 0.7141
H 0.8895 2.2010 -0.4694
H -0.8605 2.0689 -0.4898
H 0.0847 1.3800 -1.8122
H 1.9598 0.1150 0.9286
H 1.9957 -0.4140 -0.7880
H -2.6549 -0.8743 0.6386
H -2.3602 0.6413 0.1607

--link1--
%mem=1gb
%nproc=4
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

creatinine_4049

0 1