%chk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Dicloromezotiaz CONF17 water 0 1 Cl 5.9185703906 1.2034201351 -0.6664029188 Cl 3.5097683833 -1.4835569578 3.3064579067 Cl -3.7452310772 -0.1462121226 3.7961239911 S -3.3182309291 -0.2196593950 0.8652060567 O 0.3868478304 -2.0333940251 -0.7106080091 O 0.8689098651 2.6236729068 -0.7936777951 N -1.1778266088 -0.7101264136 -1.6651488700 N -0.8447865941 1.5851646474 -1.9195685503 N -2.5334514643 -2.0674402796 2.4487181160 C -1.5268492809 0.4607598834 -2.2682012835 C 0.8274782608 0.2712041266 -0.7660593653 C -2.2073301523 -1.6880396248 -1.2705963581 C -2.5184274594 0.5472534447 -3.2679990358 C 0.0681584291 -0.8907857526 -1.0266618226 C 0.3708933922 1.5450174014 -1.0838207257 C -1.1985952053 2.8066107210 -2.3882534296 C 2.1181844003 0.1397212696 -0.0637930487 C -2.8745067362 1.8029636298 -3.7126606450 C -2.4925202707 -1.5786077972 0.1888465026 C -2.2409149995 2.9510578673 -3.2461084961 C -3.1255754569 -0.6464174983 -3.9458410103 C 2.1969418696 -0.5231245438 1.1602028816 C 3.2776408564 0.6735175690 -0.6237841105 C -2.1616004545 -2.4354221342 1.1866658630 C 4.4850856531 0.5363712259 0.0389863504 C 3.4218276890 -0.6495497929 1.7917209830 C 4.5852917612 -0.1270905741 1.2507386483 C -3.1346958675 -0.9341353978 2.4161319806 H -1.8783940693 -2.6961543098 -1.5080005550 H -3.1160364996 -1.5159901657 -1.8328822533 H -0.5962501334 3.6327717825 -2.0491503827 H -3.6353168862 1.8859131656 -4.4780596436 H -2.5157438495 3.9335574774 -3.5979274977 H -2.4601840963 -1.5073217552 -3.9575601617 H -3.3387968541 -0.3867230354 -4.9815789529 H -4.0723187956 -0.9490847085 -3.4963948323 H 1.3061607204 -0.9250490030 1.6232935787 H 3.2382031355 1.1781125220 -1.5797532992 H -1.6397456959 -3.3690599684 1.0385992103 H 5.5354296829 -0.2329975207 1.7552867970 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Dicloromezotiaz CONF17 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF17/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 Dicloromezotiaz CONF17 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Dicloromezotiaz CONF17 water 0 1