%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/water/CONF2/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq

Optimization triazoxide CONF2 water

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Cl   4.9167104242  -0.0510785597  -0.0012323657
O    0.4428940289   2.6798966846  -0.0016932829
N   -2.9729671594  -0.1722281649   0.0004221609
N    0.0629010803   1.5144264210  -0.0009303633
N   -0.8506313524  -1.0683152734   0.0017475356
N   -1.2066669785   1.2754351725  -0.0006198265
N   -5.1203768857   0.3196344814  -0.0008849172
C    0.9896139680   0.4747127945  -0.0002288033
C    0.4766932090  -0.8300986738   0.0013001501
C   -1.5954936373  -0.0086052562   0.0005776860
C    2.3605890466   0.7500564004  -0.0009784226
C    1.3969427947  -1.8946087887   0.0022250804
C    3.2150732933  -0.3177687931  -0.0001582348
C    2.7402047743  -1.6436432877   0.0014982374
C   -3.6468140962  -1.3769538088   0.0017364310
C   -3.9223309332   0.8143978693  -0.0011540461
C   -4.9595740792  -1.0477168289   0.0009725526
H    2.7240025658   1.7673126450  -0.0021934415
H    1.0243398124  -2.9094415299   0.0034614995
H    3.4420362922  -2.4663611558   0.0021507041
H   -3.1393233275  -2.3249987417   0.0030852359
H   -3.6701817459   1.8616162409  -0.0024704279
H   -5.8045858383  -1.7171318913   0.0015951106

--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/water/CONF2/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx

Wavefunction triazoxide CONF2 water

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/water/CONF2/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 triazoxide CONF2 water

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--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian/water/CONF2/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read

Single Point triazoxide CONF2 water

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