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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=58050 fnum=28  w(cm-1)= 744.6  - Generating xyzfile

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

Temperature= 298.15  freq(28)=  744.600 cm-1
  - contribution to thermal correction to enthalpy=    1.124 kcal/mol (  0.001791)
  - contribution to Entropy                       =    0.257 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 0.000 0.000 0.000 81.760 126.500 162.680 172.880
 211.050 216.140 243.190 268.360 294.540 327.650 350.370 380.560 409.860 451.060
 465.140 469.460 539.540 596.800 653.350 675.910 714.940 744.600 807.430 859.180
 867.290 898.570 908.330 936.470 941.100 945.900 967.930 975.670 1004.390 1027.770
 1065.060 1098.850 1126.770 1147.790 1160.190 1170.890 1196.660 1217.480 1227.590 1267.840
 1290.280 1331.790 1347.530 1349.350 1369.880 1411.580 1414.180 1418.250 1431.010 1480.500
 1490.240 1498.860 1500.130 1504.370 1506.400 1513.310 1523.300 1672.480 3001.990 3042.480
 3045.580 3048.750 3057.710 3061.050 3080.550 3092.500 3097.640 3104.030 3105.690 3110.000
 3113.460 3115.890 3176.420 3184.300


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

mysql db        = TNT_Project
table name      = calculations
id              = 58050
fnum            = 28

iupac    = (1S,4S)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
mformula = C10H16O2
inchi    = InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1
inchikey = MGYMHQJELJYRQS-ZJUUUORDSA-N
esmiles  = CC([C@]12CC[C@](OO1)(C=C2)C)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -541.207164 Hartrees
enthalpy correct.=       0.256125 Hartrees
entropy          =        103.347 cal/mol-K
solvation energy =         -6.797 kcal/mol  solvation_type = COSMO



Trajectory for freq id=58050 fnum=28  w(cm-1)= 744.6  - 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.