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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=49062 fnum=24  w(cm-1)= 462.08  - Generating xyzfile

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

Temperature= 298.15  freq(24)=  462.080 cm-1
  - contribution to thermal correction to enthalpy=    0.819 kcal/mol (  0.001306)
  - contribution to Entropy                       =    0.760 cal/mol-k

Frequencies:
 0.000 0.000 0.000 0.000 0.000 0.000 20.780 70.110 77.480 113.350
 116.760 150.140 179.500 194.250 210.500 267.540 311.970 321.900 335.710 348.810
 374.440 408.960 428.660 462.080 476.000 499.060 526.160 582.550 653.890 670.760
 687.840 741.070 744.760 788.360 791.280 814.960 893.480 914.510 930.580 941.440
 972.080 1049.420 1051.010 1057.440 1114.070 1214.940 1240.480 1250.750 1334.910 1377.380
 1383.740 1407.780 1425.790 1431.820 1434.060 1482.530 1487.610 1504.900 1585.600 1597.430
 1604.710 1663.380 3078.810 3124.220 3146.320 3237.820 3257.110 3619.800 3774.960


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

mysql db        = TNT_Project
table name      = calculations
id              = 49062
fnum            = 24

iupac    = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O
mformula = C7H7N3O6
inchi    = InChI=1S/C7H7N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3,11-12H,1H3
inchikey = BXRYOFGHBLNQFH-UHFFFAOYSA-N
esmiles  = ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)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           =    -886.548421 Hartrees
enthalpy correct.=       0.172332 Hartrees
entropy          =        121.232 cal/mol-K
solvation energy =        -18.205 kcal/mol  solvation_type = COSMO



Trajectory for freq id=49062 fnum=24  w(cm-1)= 462.08  - 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.