%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq

Optimization thiophanate CONF89 water

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S    0.3706305276   3.4558317142  -0.3271940267
S   -0.6981246579  -2.8497189164  -0.3546766122
O    0.9287118873   0.0707760267  -2.8868467707
O    2.8284084468  -0.6740326392   1.9110006354
O    1.9754658022   0.6592966722  -0.9906591015
O    0.9651401534   0.5444240317   2.1989479729
N   -1.7488373633   1.9964752418   0.1217397816
N   -1.1866952005  -0.6049556561   1.0246955722
N   -0.2900400281   1.0103241041  -1.3139941171
N    0.9247743890  -1.5164825034   1.1885982892
C   -2.7079920862   0.9751492270   0.0246327410
C   -2.4423957694  -0.3309819559   0.4571211788
C   -3.9856722285   1.2862626841  -0.4333334721
C   -3.4431016602  -1.2938947551   0.4055669784
C   -4.9783048414   0.3220848420  -0.4862981388
C   -4.7028996497  -0.9738016493  -0.0736602983
C   -0.5393545010   2.0388235285  -0.5303458678
C   -0.3487552391  -1.5748208219   0.6541464162
C    0.9439606547   0.6278654414  -1.6509792720
C    1.5362813056  -0.4490414481   1.7993808264
C    2.1195143078  -0.5448128459  -3.3751615989
C    3.6399760550   0.3685826982   2.4892280828
C    2.3077116203  -1.9532479563  -2.8542919652
C    5.0724667748  -0.0930217005   2.4382338472
H   -4.1924786721   2.2983350044  -0.7583839229
H   -3.2385010578  -2.2921536972   0.7628272585
H   -2.0817254131   2.8873749332   0.4579725836
H   -0.7755767660   0.1554804828   1.5613307405
H   -5.9626441456   0.5828369252  -0.8517777108
H   -5.4720990234  -1.7337292377  -0.1044525735
H    1.5287787096  -2.2660167411   0.8764429686
H    2.9951191053   0.0703348023  -3.1607405069
H    1.9976689915  -0.5647379577  -4.4581034733
H    3.3214719554   0.5487557139   3.5169384231
H    3.5041787811   1.2886269048   1.9186294940
H    2.4844497959  -1.9796718852  -1.7799334358
H    1.4410029207  -2.5769338901  -3.0732057487
H    3.1732503318  -2.4019972023  -3.3432514287
H    5.4057485077  -0.2605111423   1.4145156826
H    5.7067537951   0.6790737132   2.8723060887
H    5.2236317655  -1.0078684166   3.0105944349

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx

Wavefunction thiophanate CONF89 water

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=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 thiophanate CONF89 water

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--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read

Single Point thiophanate CONF89 water

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