%chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/thiencarbazone_methyl/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization thiencarbazone_methyl CONF18 water 0 1 S 1.4141657295 -0.0773648030 -1.7506532102 S 3.6602081963 -1.5402412284 1.5214685078 O 1.5215339424 -1.2190000744 -2.6307975276 O 1.8305810763 1.2265398683 -2.2239887854 O -5.2614897971 -1.2155520467 0.8302771739 O 2.8543505397 2.8167587146 1.2987379584 O -0.5231199771 -2.0002388699 -0.6048305018 O -2.3205656891 1.7780936290 -0.9512599604 O 0.9050573267 2.2796015736 0.3452395718 N -0.1956936437 0.1255973309 -1.3457143386 N -2.2157914289 -0.4998444890 -0.4264257911 N -4.0610834609 0.5392057526 -0.0348014966 N -3.0637834426 -1.4399529025 0.1136014805 C 2.2394701641 -0.4213739993 -0.2437015297 C 2.7907964880 -1.6425799904 0.0461660672 C 2.5381052177 0.5961391025 0.7244345741 C 3.3118720480 0.1130957321 1.7317816386 C -0.9298505451 -0.8801665971 -0.7847777626 C 2.7917462302 -2.9436672917 -0.6797849364 C -2.8078980945 0.7462170593 -0.5271798869 C -4.1422304772 -0.7758045206 0.3253144579 C 1.9995002485 1.9738611469 0.7507606031 C -5.1042062787 1.5360765705 0.0799710387 C -5.3041402748 -2.5999257986 1.1970219189 C 2.4225956836 4.1704762616 1.4709021048 H -0.5541724585 1.0815553375 -1.3455530671 H 3.6693861470 0.6404865823 2.6027853116 H 3.2248438481 -3.7262017686 -0.0593113582 H 1.7842622133 -3.2504897994 -0.9466475963 H 3.3847161052 -2.8826093798 -1.5910118152 H -5.9643613999 1.2596691650 -0.5243246644 H -4.7163383111 2.4839692934 -0.2792613392 H -5.4059775978 1.6542009028 1.1173633841 H -4.5674980726 -2.8199478730 1.9686092158 H -5.1334787742 -3.2370062951 0.3302023115 H -6.3022278857 -2.7726730974 1.5856644044 H 2.1611343766 4.6269437821 0.5170429948 H 3.2681848515 4.6970758184 1.9028338810 H 1.5731649142 4.2285990726 2.1508322675 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/thiencarbazone_methyl/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction thiencarbazone_methyl CONF18 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/thiencarbazone_methyl/water/CONF18/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 thiencarbazone_methyl CONF18 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/thiencarbazone_methyl/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point thiencarbazone_methyl CONF18 water 0 1