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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=75765 fnum=32  w(cm-1)= 665.67  - Generating xyzfile

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

Temperature= 298.15  freq(32)=  665.670 cm-1
  - contribution to thermal correction to enthalpy=    1.031 kcal/mol (  0.001643)
  - contribution to Entropy                       =    0.349 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 0.000 0.000 0.000 33.110 59.980 107.370 125.940
 181.900 222.920 252.600 270.030 275.810 287.430 315.010 349.580 363.550 391.840
 416.560 445.420 482.260 491.040 495.460 508.460 535.850 592.300 595.770 633.010
 646.570 665.670 702.710 737.160 753.220 781.230 789.870 809.040 839.660 849.220
 896.740 907.960 959.920 974.870 1027.750 1094.570 1106.330 1154.030 1168.640 1183.760
 1201.480 1221.770 1238.950 1275.440 1296.100 1328.110 1356.540 1381.380 1403.420 1433.940
 1489.250 1506.090 1531.910 1576.120 1603.900 1620.440 1636.970 1691.090 3095.480 3136.010
 3166.430 3174.980 3209.390 3797.490 3811.930


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

mysql db        = TNT_Project
table name      = calculations
id              = 75765
fnum            = 32

iupac    = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O anion
mformula = C13H7O5
inchi    = InChI=1S/C13H7O5/c14-6-2-1-3-9-10(6)12(17)11-7(15)4-5-8(16)13(11)18-9/h1-5,14-15H
inchikey = DFQCGOBWLPVLLA-UHFFFAOYSA-N
esmiles  = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O 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           =    -876.028325 Hartrees
enthalpy correct.=       0.187087 Hartrees
entropy          =        116.820 cal/mol-K
solvation energy =        -75.951 kcal/mol  solvation_type = COSMO



Trajectory for freq id=75765 fnum=32  w(cm-1)= 665.67  - 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.