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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=60789 fnum=54  w(cm-1)= 1405.92  - Generating xyzfile

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

Temperature= 298.15  freq(54)= 1405.920 cm-1
  - contribution to thermal correction to enthalpy=    2.013 kcal/mol (  0.003209)
  - contribution to Entropy                       =    0.018 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 -0.000 0.000 0.000 61.170 68.100 98.770 116.780
 130.790 140.140 167.900 216.260 223.470 235.880 285.800 329.220 348.550 351.530
 374.520 384.100 424.940 461.690 494.580 505.070 601.850 628.520 643.810 679.890
 699.390 718.590 744.210 783.080 799.880 811.910 827.060 857.940 913.630 948.630
 977.140 1020.440 1035.920 1039.650 1083.650 1150.190 1158.610 1227.690 1240.820 1311.960
 1349.840 1369.900 1403.770 1405.920 1410.900 1439.610 1454.520 1459.640 1486.310 1519.660
 1569.950 1631.270 1652.250 1713.620 1737.390 3015.670 3090.740 3142.550 3191.860 3195.740
 3242.400 3726.990


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

mysql db        = TNT_Project
table name      = calculations
id              = 60789
fnum            = 54

iupac    = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)N(=O)=O)[O]
mformula = C7H7N3O7
inchi    = InChI=1S/C7H7N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11,16H,1H3/t7-/m1/s1
inchikey = WOWSQRYNGJPFMG-SSDOTTSWSA-N
esmiles  = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)N(=O)=O)[O] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  pbe0
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -960.738972 Hartrees
enthalpy correct.=       0.180366 Hartrees
entropy          =        118.986 cal/mol-K
solvation energy =        -18.412 kcal/mol  solvation_type = COSMO



Trajectory for freq id=60789 fnum=54  w(cm-1)= 1405.92  - 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.