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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=12859 fnum=10  w(cm-1)= 209.62  - Generating xyzfile

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

Temperature= 298.15  freq(10)=  209.620 cm-1
  - contribution to thermal correction to enthalpy=    0.642 kcal/mol (  0.001023)
  - contribution to Entropy                       =    2.046 cal/mol-k

Frequencies:
 -70.550 -0.000 -0.000 -0.000 0.000 0.000 0.000 149.060 176.020 209.620
 231.570 244.770 266.460 318.170 339.880 374.880 432.720 459.370 480.460 498.150
 503.770 556.020 622.570 653.870 707.990 753.300 784.610 787.610 831.030 844.860
 846.390 940.390 942.190 974.750 1002.510 1101.420 1127.420 1133.200 1214.800 1237.520
 1265.640 1345.750 1422.930 1426.080 1444.120 1447.810 1502.430 1507.120 1525.250 1557.100
 1636.110 1642.810 1658.620 1714.190 3037.180 3178.590 3200.290 3204.920 3226.740 3733.740


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

mysql db        = TNT_Project
table name      = calculations
id              = 12859
fnum            = 10

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{pspw} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{0}

calculation_type =  ov
theory           =  pspw
xc               =  pbe0
basis            =  100.0 Ry
charge,mult      =  0 1
energy           =    -142.963293 Hartrees
enthalpy correct.=       0.152885 Hartrees
entropy          =         96.635 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice:    a1=<  19.000  19.000   0.000 >
                  a2=<  19.000   0.000  19.000 >
                  a3=<   0.000  19.000  19.000 >
      lattice:    a=      26.870 b=     26.870 c=      26.870
                  alpha=  60.000 beta=  60.000 gamma=  60.000



Trajectory for freq id=12859 fnum=10  w(cm-1)= 209.62  - 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.