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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=79878 fnum=41  w(cm-1)= 1036.62  - Generating xyzfile

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

Temperature= 298.15  freq(41)= 1036.620 cm-1
  - contribution to thermal correction to enthalpy=    1.501 kcal/mol (  0.002392)
  - contribution to Entropy                       =    0.081 cal/mol-k

Frequencies:
 0.000 0.000 0.000 0.000 0.000 0.000 18.090 32.100 54.370 72.280
 83.160 102.120 113.420 136.740 149.290 177.070 209.370 241.090 301.790 352.240
 386.160 420.000 445.010 473.200 514.930 593.630 620.750 628.790 632.550 651.650
 707.700 775.440 777.820 781.830 785.930 851.250 873.650 923.440 954.570 966.670
 1036.620 1052.540 1077.030 1112.040 1154.920 1211.350 1245.960 1297.220 1307.700 1325.720
 1335.610 1359.540 1390.170 1402.400 1411.060 1421.580 1442.750 1466.710 1478.170 1496.300
 1504.330 1602.350 1614.980 1640.800 3093.210 3107.360 3131.660 3145.540 3164.840 3182.550
 3452.050 3768.790


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

mysql db        = TNT_Project
table name      = calculations
id              = 79878
fnum            = 41

iupac    = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
mformula = C3H8N6O7
inchi    = InChI=1S/C3H8N6O7/c10-3-6(9(15)16)2-5(8(13)14)1-4-7(11)12/h4,10H,1-3H2
inchikey = KLQICZGVIIMEGJ-UHFFFAOYSA-N
esmiles  = OCN(N(=O)=O)CN(N(=O)=O)CNN(=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           =    -974.180681 Hartrees
enthalpy correct.=       0.185212 Hartrees
entropy          =        129.315 cal/mol-K
solvation energy =        -18.114 kcal/mol  solvation_type = COSMO



Trajectory for freq id=79878 fnum=41  w(cm-1)= 1036.62  - 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.