%chk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Dicloromezotiaz CONF15 water 0 1 Cl 3.5405580824 -0.5937762137 3.6391392852 Cl 5.9632393896 -0.0132294311 -1.1171316786 Cl -3.4866456931 -3.0107117755 2.5196032509 S -3.2476845427 -0.8044772021 0.5571807534 O 0.1657782834 2.0606482991 0.9011745580 O 1.0830571742 -1.2949530711 -2.2333557762 N -1.2948834744 1.5676753291 -0.7519588116 N -0.7504603280 0.0683725912 -2.4566255984 N -2.5849420716 -0.5779026097 3.0158793934 C -1.5498282596 1.0660792778 -1.9935768670 C 0.8316009665 0.4388481192 -0.6609836162 C -2.4113429580 1.8596181853 0.1664068339 C -2.5663646549 1.5706529004 -2.8300774109 C -0.0481945137 1.3971704851 -0.1091836800 C 0.4820041095 -0.3430813234 -1.7575955113 C -1.0041478235 -0.5604580045 -3.6291767121 C 2.1321718253 0.1904363684 -0.0119442723 C -2.8166241973 0.9032834285 -4.0110885670 C -2.6190316562 0.7128435922 1.0964716851 C -2.0590487153 -0.1960968684 -4.4031795327 C -3.3167357799 2.8395355470 -2.5515207611 C 3.3027780587 0.2054863263 -0.7698545802 C 2.2160231327 -0.0638522473 1.3566390261 C -2.3284161805 0.6240443591 2.4184324192 C 3.4522942205 -0.2869030172 1.9369215318 C 4.5206372201 -0.0334330730 -0.1589565376 C 4.6252181282 -0.2791112828 1.2000829370 C -3.0560506611 -1.4046398803 2.1548993333 H -3.3165357755 2.0490875890 -0.3963347465 H -2.2017523257 2.7627465491 0.7326042889 H -0.3144105339 -1.3409257048 -3.9035370707 H -3.5951284377 1.2763029743 -4.6641329119 H -2.2525609233 -0.7179602823 -5.3277346328 H -3.5477075594 3.3233628203 -3.4991261056 H -2.7411286641 3.5456266969 -1.9562036420 H -4.2682436853 2.6625645717 -2.0484646123 H 3.2627649894 0.4168617524 -1.8296552582 H 1.3222914559 -0.1044937074 1.9630052202 H -1.9212516931 1.4324706753 3.0073372141 H 5.5838304032 -0.4578495811 1.6668002008 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF15/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 CONF15 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF15/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 CONF15 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Dicloromezotiaz CONF15 water 0 1