%Mem=16GB %Chk=phenylthiaz_trans.chk %NProcShared=16 #p opt=tight m06/cc-pvdz integral=(grid=ultrafine) scf=tight Trans-isomer of dimethyloxazolidine, geometry optimisation 0 1 C 1.05151073 0.33655660 0.03172461 C -0.85198961 1.52169442 -0.37382177 C -1.06767701 0.02645606 -0.35191345 H -1.22269537 1.92470948 0.54544756 H -1.33834180 2.01899158 -1.18687594 H -0.80499900 -0.42450566 -1.28600862 S 0.59003367 1.66068578 -0.39944876 N -0.10064739 -0.31344470 0.66799621 H -0.33442567 0.08109995 1.55663687 C -2.51633132 -0.38159240 -0.02557445 O -2.87404488 -0.57915448 1.20989790 O -3.38273065 -0.52883128 -0.98529034 C -4.72790908 -0.90773562 -0.68226145 H -5.38837559 -0.49649046 -1.41680989 H -4.80785661 -1.97472820 -0.68819643 H -4.99402715 -0.53550402 0.28496387 C 1.41757175 -0.48621189 -1.21753571 C 1.81951481 0.16136220 -2.38610791 C 1.34740805 -1.87878996 -1.18077274 C 2.15055186 -0.58352655 -3.51782209 H 1.87398793 1.25928725 -2.41500530 C 1.67945997 -2.62409228 -2.31244224 H 1.03080512 -2.38934868 -0.25978338 C 2.08085914 -1.97672336 -3.48091526 H 2.46677301 -0.07314692 -4.43913275 H 1.62444052 -3.72208242 -2.28303579 H 2.34197493 -2.56383249 -4.37333766 H 1.90612097 0.39755807 0.67267715 --Link1-- %Mem=16GB %Chk=phenylthiaz_trans.chk %NProcShared=16 #p nmr=(giao,spinspin,mixed) m06/cc-pvdz integral=(grid=ultrafine) scf=tight output=pickett geom=checkpoint Trans-isomer of dimethyloxazolidine, magnetic properties 0 1