%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization isofetamid CONF5 water 0 1 S -0.1899659136 -3.3761235688 1.2713784466 O -3.4011872769 1.9792071897 -0.6586150083 O 2.9523913658 2.1247465719 -0.3118789272 O -1.6291728720 -1.0813207550 -1.5089014454 N -2.1105846183 -1.0479750496 0.6945726106 C -3.1401097519 -0.0250234417 0.5888096854 C -2.6034143826 1.2380482659 -0.1234549828 C -4.3697623362 -0.5591922983 -0.1480675582 C -3.5643330808 0.3693321189 2.0080111511 C -1.1487725294 1.5371920007 -0.1319762688 C -0.5296303723 2.0388466895 -1.2943372058 C -0.3586612015 1.2836285007 0.9861080312 C -1.3689419468 -1.4320743076 -0.3649120685 C 0.8445168765 2.2194379852 -1.2891495517 C 1.6286515177 1.9315374238 -0.1715626506 C 1.0098129250 1.4817152575 0.9900831442 C -1.2712501189 2.3203292215 -2.5684277911 C -0.2021876167 -2.2799180544 -0.0637167951 C 3.8655033221 1.5941196663 0.6607520989 C 0.9971350216 -2.2791745689 -0.7318060367 C 5.2015420564 2.2495558706 0.3854002001 C 3.9422801397 0.0811062359 0.5590951579 C 1.9220283564 -3.1806124932 -0.1328603958 C 1.3531837743 -1.4422248804 -1.9167440929 C 1.4204061105 -3.8352983211 0.9481809427 H -4.1586899010 -0.8030541181 -1.1868816422 H -5.1833403583 0.1631079304 -0.1263911289 H -4.7181585426 -1.4630659810 0.3514578960 H -2.7412082858 0.7424129247 2.6175096571 H -4.3255450018 1.1463502142 1.9686965594 H -3.9943270671 -0.4929966960 2.5191054731 H -1.7486128749 -1.2264190767 1.6187523061 H -0.8031361859 0.9300933056 1.9051493918 H 1.3369932637 2.5675534902 -2.1895369525 H 1.5622770401 1.2619415791 1.8921587310 H -1.9145421951 1.4889655158 -2.8554792979 H -1.9004061781 3.2057500406 -2.4883616142 H -0.5687010755 2.4901399732 -3.3829667032 H 3.5377859669 1.8843762803 1.6640167953 H 5.9339715550 1.9113614107 1.1177608155 H 5.5750741408 1.9900179099 -0.6064226042 H 5.1369001279 3.3353531945 0.4593515963 H 4.3130419104 -0.2239936920 -0.4210966520 H 2.9793918604 -0.4026159808 0.7259883374 H 4.6313306891 -0.3021013900 1.3120076712 H 2.9280000655 -3.3277691299 -0.5005377534 H 0.8774618905 -0.4650534699 -1.8922760405 H 2.4310049691 -1.2906178810 -1.9608046677 H 1.0563256205 -1.9301825159 -2.8467233272 H 1.9096749251 -4.5784913146 1.5590655444 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction isofetamid CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum isofetamid CONF5 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point isofetamid CONF5 water 0 1