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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=72314 fnum=34  w(cm-1)= 854.65  - Generating xyzfile

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

Temperature= 298.15  freq(34)=  854.650 cm-1
  - contribution to thermal correction to enthalpy=    1.261 kcal/mol (  0.002010)
  - contribution to Entropy                       =    0.167 cal/mol-k

Frequencies:
 -21.740 -0.000 -0.000 -0.000 -0.000 0.000 0.000 29.680 53.860 107.490
 152.850 185.460 205.730 241.240 288.030 334.830 349.650 372.930 402.880 429.340
 476.330 490.470 506.450 557.050 621.960 650.440 662.720 722.810 753.610 797.120
 820.560 834.920 842.120 854.650 869.530 876.940 938.890 1054.850 1075.930 1090.440
 1147.580 1201.380 1224.570 1240.250 1273.520 1292.190 1377.030 1386.560 1414.630 1423.790
 1439.780 1477.130 1522.820 1528.470 1535.690 1569.320 1579.400 1612.750 1645.590 2986.430
 3063.090 3112.130 3144.760 3231.990 3277.150 3719.950


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

mysql db        = TNT_Project
table name      = calculations
id              = 72314
fnum            = 34

iupac    = COC1=C(C=C([CH][C@H]1O)N(=O)=O)N(=O)=O anion
mformula = C7H7N2O6
inchi    = InChI=1S/C7H7N2O6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,6,10H,1H3/t6-/m1/s1
inchikey = YYWFJAYPJQMLOT-ZCFIWIBFSA-N
esmiles  = COC1=C(C=C([CH][C@H]1O)N(=O)=O)N(=O)=O theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe0
basis            =  100.0 Ry
charge,mult      =  -1 1
energy           =    -159.533958 Hartrees
enthalpy correct.=       0.167838 Hartrees
entropy          =        109.610 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=<  17.798  -8.195  -7.018 >
               a2=< -15.516 -18.681 -17.534 >
               a3=<  -0.550 -18.377  20.067 >
      lattice:    a=      20.813 b=     29.953 c=      27.216
                  alpha=  90.000 beta=  90.000 gamma=  90.000



Trajectory for freq id=72314 fnum=34  w(cm-1)= 854.65  - 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.