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

isonicotinic_acid_9649

0 1
C 0.2955 -1.2790 -0.0573
C 0.3135 1.1442 -0.0255
C 1.7037 -1.2661 -0.0500
C 1.7203 1.1112 -0.0298
C -0.4325 -0.0618 -0.0388
C -1.8257 -0.0493 -0.0267
N 2.3622 -0.0827 -0.0388
O -2.4750 0.8899 0.4282
O -2.4926 -0.9787 -0.4588
H -0.1767 -2.1872 -0.0639
H -0.1461 2.0584 -0.0207
H 2.2408 -2.1354 -0.0505
H 2.2682 1.9730 -0.0264
H -3.3559 0.8637 0.4592

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

isonicotinic_acid_9649

0 1