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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=11633 fnum=38  w(cm-1)= 1072.03  - Generating xyzfile

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

Temperature= 298.15  freq(38)= 1072.030 cm-1
  - contribution to thermal correction to enthalpy=    1.549 kcal/mol (  0.002469)
  - contribution to Entropy                       =    0.070 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 32.150 53.750 73.600 151.600
 173.030 177.150 197.080 235.000 310.750 318.520 347.990 387.880 396.800 403.040
 432.520 468.040 538.200 545.800 607.680 671.390 717.480 731.100 749.520 771.060
 791.060 835.910 867.030 880.320 980.490 996.680 1034.060 1072.030 1173.390 1189.880
 1210.690 1292.530 1332.440 1346.620 1359.770 1367.040 1420.660 1448.950 1469.890 1483.920
 1577.570 1605.360 1621.310 1655.440 3018.180 3067.230 3136.380 3148.760 3174.020 3627.760


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

mysql db        = TNT_Project
table name      = calculations
id              = 11633
fnum            = 38

iupac    = 4-methyl-3,5-dinitrophenol
mformula = C7H6N2O5
inchi    = InChI=1S/C7H6N2O5/c1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h2-3,10H,1H3
inchikey = HTAMNOAYOHLVPQ-UHFFFAOYSA-N
esmiles  = Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C theory{dft} xc{pbe} basis{6-31G*} solvation_type{COSMO} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  pbe
basis            =  6-31G*
charge,mult      =  0 1
energy           =    -754.983730 Hartrees
enthalpy correct.=       0.147020 Hartrees
entropy          =        112.015 cal/mol-K
solvation energy =        -13.566 kcal/mol  solvation_type = COSMO



Trajectory for freq id=11633 fnum=38  w(cm-1)= 1072.03  - 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.