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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=72681 fnum=39  w(cm-1)= 1244.38  - Generating xyzfile

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

Temperature= 298.15  freq(39)= 1244.380 cm-1
  - contribution to thermal correction to enthalpy=    1.787 kcal/mol (  0.002848)
  - contribution to Entropy                       =    0.034 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 12.770 87.290 118.510 164.350
 175.990 213.440 253.640 324.360 350.650 358.730 409.710 459.340 530.150 568.700
 584.620 629.090 664.550 668.190 723.710 776.930 823.370 830.170 838.760 871.320
 927.190 955.420 1019.970 1044.320 1074.010 1099.240 1174.200 1189.430 1244.380 1263.500
 1272.870 1346.500 1428.970 1434.890 1455.470 1480.360 1518.470 1531.300 1548.950 1560.940
 1619.560 1638.190 1675.080 1694.100 3010.870 3142.410 3176.770 3212.140 3237.260 3239.790


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

mysql db        = TNT_Project
table name      = calculations
id              = 72681
fnum            = 39

iupac    = 1-methoxy-2,4-dinitrobenzene
mformula = C7H6N2O5
inchi    = InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
inchikey = CVYZVNVPQRKDLW-UHFFFAOYSA-N
esmiles  = COc1ccc(cc1N(=O)=O)N(=O)=O theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{0}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe0
basis            =  100.0 Ry
charge,mult      =  0 1
energy           =    -142.948247 Hartrees
enthalpy correct.=       0.154468 Hartrees
entropy          =        106.435 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=<   3.209  -3.015 -16.999 >
               a2=< -26.073  -1.109  -4.726 >
               a3=<   0.289 -28.803   5.163 >
      lattice:    a=      17.560 b=     26.521 c=      29.264
                  alpha=  90.000 beta=  90.000 gamma=  90.000



Trajectory for freq id=72681 fnum=39  w(cm-1)= 1244.38  - 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.