%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization triazoxide CONF2 octanol 0 1 Cl 4.9174273021 -0.0541149537 -0.0012316640 O 0.4419217714 2.6799846487 -0.0016977844 N -2.9732924773 -0.1709012858 0.0004194925 N 0.0626626224 1.5175714715 -0.0009355392 N -0.8514166724 -1.0658680894 0.0017338319 N -1.2073628187 1.2769009047 -0.0006382257 N -5.1189087010 0.3153401907 -0.0008726251 C 0.9896163424 0.4757833217 -0.0002243229 C 0.4755085862 -0.8289320612 0.0012974946 C -1.5967588595 -0.0065230349 0.0005669914 C 2.3608810556 0.7493384146 -0.0009715648 C 1.3947984353 -1.8945752156 0.0022243670 C 3.2150790900 -0.3193154197 -0.0001534451 C 2.7384690604 -1.6445635498 0.0015022847 C -3.6434245933 -1.3768501802 0.0017328623 C -3.9244367899 0.8151068478 -0.0011483882 C -4.9580655034 -1.0501918195 0.0009768406 H 2.7243386705 1.7669412971 -0.0021892768 H 1.0185820823 -2.9085493649 0.0034601504 H 3.4399435093 -2.4679938146 0.0021585522 H -3.1298562463 -2.3221775910 0.0030756576 H -3.6690951266 1.8623505557 -0.0024580216 H -5.8035552195 -1.7202229200 0.0016005551 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction triazoxide CONF2 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum triazoxide CONF2 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point triazoxide CONF2 octanol 0 1