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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=48762 fnum=48  w(cm-1)= 1454.16  - Generating xyzfile

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

Temperature= 298.15  freq(48)= 1454.160 cm-1
  - contribution to thermal correction to enthalpy=    2.082 kcal/mol (  0.003317)
  - contribution to Entropy                       =    0.014 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 99.240 124.160 169.590 213.630
 221.210 267.070 302.020 330.680 373.900 429.000 506.380 526.300 548.800 568.660
 575.510 597.360 643.790 670.690 729.660 778.760 787.760 828.470 862.710 906.630
 916.000 974.290 1019.580 1026.610 1033.800 1058.660 1065.440 1124.090 1141.740 1146.640
 1204.260 1214.530 1310.050 1325.020 1429.270 1434.530 1442.390 1454.160 1469.770 1570.200
 1593.560 1616.500 1720.580 2943.500 3065.810 3078.700 3096.320 3106.930 3111.020 3130.940


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

mysql db        = TNT_Project
table name      = calculations
id              = 48762
fnum            = 48

iupac    = 2-acetyloxybenzoic acid anion
mformula = C9H7O4
inchi    = InChI=1S/C9H7O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
inchikey = XZSTVWKWQAULJQ-UHFFFAOYSA-N
esmiles  = CC(=O)Oc1ccccc1C(=O)[O] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe
basis            =  100.0 Ry
charge,mult      =  -1 1
energy           =    -119.437183 Hartrees
enthalpy correct.=       0.154209 Hartrees
entropy          =         97.534 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=< -27.953  -8.606  -0.082 >
               a2=<  -5.423  17.697  -8.671 >
               a3=<  -3.276  10.418  23.312 >
      lattice:    a=      29.248 b=     20.439 c=      25.743
                  alpha=  90.000 beta=  90.000 gamma=  90.000



Trajectory for freq id=48762 fnum=48  w(cm-1)= 1454.16  - 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.