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Results from an EMSL Arrows Calculation

EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.

Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.


Trajectory for freq id=72634 fnum=51  w(cm-1)= 1330.18  - Generating xyzfile

JSmol: an open-source HTML5 viewer for chemical structures in 3D

Temperature= 298.15  freq(51)= 1330.180 cm-1
  - contribution to thermal correction to enthalpy=    1.907 kcal/mol (  0.003039)
  - contribution to Entropy                       =    0.024 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 33.900 46.920 77.480 106.700
 135.050 176.520 189.770 239.220 258.480 291.730 321.110 369.990 396.480 418.610
 481.680 513.960 569.320 598.700 623.230 650.280 660.280 671.370 720.320 743.910
 772.440 837.400 845.170 867.650 907.080 914.640 923.360 929.910 968.620 1005.740
 1021.850 1039.940 1085.010 1160.670 1175.230 1183.760 1199.470 1214.700 1267.550 1287.120
 1330.180 1340.810 1374.970 1381.400 1409.950 1445.500 1476.700 1497.250 1505.220 1566.360
 1606.160 1675.670 3006.680 3018.110 3085.130 3112.070 3142.580 3147.670 3169.050 3190.420
 3557.640 3796.440


+---------------------------------+
| chemdb_freq - frequency program |
+---------------------------------+

mysql db        = TNT_Project
table name      = calculations
id              = 72634
fnum            = 51

iupac    = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl anion
mformula = C10Cl1H10N2O1
inchi    = InChI=1S/C10H10ClN2O/c11-10-2-1-9(14)4-8(10)3-7-5-12-13-6-7/h1-5,9,13-14H,6H2/b7-3-/t9-/m0/s1
inchikey = ADQCPJPWODOLET-XGLGWPIMSA-N
esmiles  = O[C@H]1C=C[C](C(=C1)/C=C\1/C=NNC1)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =   -1032.167251 Hartrees
enthalpy correct.=       0.195510 Hartrees
entropy          =        115.067 cal/mol-K
solvation energy =        -53.508 kcal/mol  solvation_type = COSMO



Trajectory for freq id=72634 fnum=51  w(cm-1)= 1330.18  - Generating xyzfile


Finished


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Link to EMSL Arrows API
More information about EMSL Arrows

KEYWORDs - 
   reaction: :reaction
   chinese_room: :chinese_room
   molecule: :molecule
   nmr: :nmr
   predict: :predict
   submitesmiles: :submitesmiles
   nosubmitmissingesmiles
   resubmitmissingesmiles
   submitmachines: :submitmachines
   useallentries
   nomodelcorrect
   eigenvalues: :eigenvalues
   frequencies: :frequencies
   nwoutput: :nwoutput
   xyzfile: :xyzfile
   alleigs: :alleigs
   allfreqs: :allfreqs

   reactionenumerate:
      energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
      energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
      tablereactions:
         reaction: ... :reaction
         reaction: ... :reaction
         ...
      :tablereactions
      tablemethods:
         method: ... :method
         method: ... :method
         ...
      :tablemethods
   :reactionenumerate


   rotatebonds
   xyzinput:
      label:  :label
      xyzdata:
       ... xyz data ...
      :xyzdata
   :xyzinput


   submitHf: :submitHf
   nmrexp: :nmrexp

   findreplace: old text | new text :findreplace

   listnwjobs
   fetchnwjob: :fetchnwjob
   pushnwjob: :pushnwjob

   printcsv: :printcsv
   printeig: :printeig
   printfreq: :printfreq
   printxyz: :printxyz
   printjobinfo: :printjobinfo
   printnwout: :printnwout
   badids: :badids
   hup_string: 
   database:
   table:
   request_table:
   listallesmiles
   queuecheck

This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.