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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=11455 fnum=9  w(cm-1)= 117.74  - Generating xyzfile

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

Temperature= 298.15  freq(9)=  117.740 cm-1
  - contribution to thermal correction to enthalpy=    0.608 kcal/mol (  0.000969)
  - contribution to Entropy                       =    3.136 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 54.050 114.730 117.740 144.190
 151.520 168.100 183.660 227.050 258.440 266.020 292.360 322.090 329.420 341.400
 379.070 386.850 416.130 489.460 512.480 520.500 556.580 576.400 636.460 698.250
 727.050 738.110 793.320 805.960 813.610 821.240 864.270 912.020 983.180 987.900
 998.340 1009.650 1050.140 1090.980 1120.670 1173.010 1190.000 1233.060 1288.840 1305.560
 1361.930 1396.330 1408.160 1425.430 1463.010 1495.020 1511.740 1522.080 1577.300 1626.850
 1630.070 1644.900 1703.420 3121.780 3187.090 3225.870 3291.840 3293.550 3816.210


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

mysql db        = TNT_Project
table name      = calculations
id              = 11455
fnum            = 9

iupac    = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O anion
mformula = C7H6N3O7
inchi    = InChI=1S/C7H6N3O7/c1-7(11)5(9(14)15)2-4(8(12)13)3-6(7)10(16)17/h2-3,11H,1H3
inchikey = GIFAZLQIQABSMX-UHFFFAOYSA-N
esmiles  = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  m06-2x
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =    -960.927524 Hartrees
enthalpy correct.=       0.169015 Hartrees
entropy          =        115.872 cal/mol-K
solvation energy =        -49.999 kcal/mol  solvation_type = COSMO



Trajectory for freq id=11455 fnum=9  w(cm-1)= 117.74  - 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.