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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=79608 fnum=41  w(cm-1)= 1082.36  - Generating xyzfile

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

Temperature= 298.15  freq(41)= 1082.360 cm-1
  - contribution to thermal correction to enthalpy=    1.563 kcal/mol (  0.002491)
  - contribution to Entropy                       =    0.067 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 52.300 58.810 70.330 125.790
 146.630 168.590 203.900 217.220 229.790 253.580 283.430 301.100 322.430 335.230
 349.740 399.150 466.850 523.300 530.100 558.110 617.230 633.500 702.220 750.970
 765.700 786.530 809.950 844.880 910.330 927.740 957.750 1027.060 1031.500 1041.450
 1082.360 1098.780 1118.670 1164.510 1179.300 1214.170 1234.880 1286.670 1340.440 1358.920
 1376.260 1383.150 1412.440 1447.480 1478.250 1498.400 1499.940 1574.670 1582.600 1649.550
 1697.070 3023.610 3050.920 3089.910 3117.220 3141.260 3212.620 3232.110 3791.820


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

mysql db        = TNT_Project
table name      = calculations
id              = 79608
fnum            = 41

iupac    = CO[C@]1(O)CC=C(C=C1N(=O)=O)N(=O)=O
mformula = C7H8N2O6
inchi    = InChI=1S/C7H8N2O6/c1-15-7(10)3-2-5(8(11)12)4-6(7)9(13)14/h2,4,10H,3H2,1H3/t7-/m1/s1
inchikey = CGRDQPSXLSCHAF-SSDOTTSWSA-N
esmiles  = CO[C@]1(O)CC=C(C=C1N(=O)=O)N(=O)=O 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           =    -832.430627 Hartrees
enthalpy correct.=       0.178033 Hartrees
entropy          =        116.604 cal/mol-K
solvation energy =        -17.757 kcal/mol  solvation_type = COSMO



Trajectory for freq id=79608 fnum=41  w(cm-1)= 1082.36  - 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.