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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=60476 fnum=30  w(cm-1)= 701.76  - Generating xyzfile

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

Temperature= 298.15  freq(30)=  701.760 cm-1
  - contribution to thermal correction to enthalpy=    1.073 kcal/mol (  0.001710)
  - contribution to Entropy                       =    0.304 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 0.000 0.000 0.000 58.320 86.580 115.000 128.970
 138.710 149.520 176.170 214.970 237.220 263.040 279.720 337.580 341.590 357.970
 372.430 388.180 445.520 481.310 495.490 520.460 536.730 609.650 669.560 701.760
 717.350 758.140 801.470 816.980 820.940 843.890 862.250 960.200 969.440 989.210
 1046.140 1063.060 1071.280 1116.550 1151.910 1215.520 1249.540 1276.650 1314.580 1366.870
 1391.830 1404.890 1410.820 1434.080 1463.990 1487.470 1498.760 1525.000 1587.170 1608.990
 1626.030 1651.880 1699.420 3071.090 3094.110 3132.280 3153.930 3236.660 3871.450


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

mysql db        = TNT_Project
table name      = calculations
id              = 60476
fnum            = 30

iupac    = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O anion
mformula = C7H6N3O7
inchi    = InChI=1S/C7H6N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11H,1H3/t7-/m0/s1
inchikey = DZAIWVHMHRTCRL-ZETCQYMHSA-N
esmiles  = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  m06-2x
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =    -960.922053 Hartrees
enthalpy correct.=       0.169358 Hartrees
entropy          =        116.922 cal/mol-K
solvation energy =        -43.420 kcal/mol  solvation_type = COSMO-SMD:methanol



Trajectory for freq id=60476 fnum=30  w(cm-1)= 701.76  - 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.