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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=63091 fnum=10  w(cm-1)= 138.23  - Generating xyzfile

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

Temperature= 298.15  freq(10)=  138.230 cm-1
  - contribution to thermal correction to enthalpy=    0.614 kcal/mol (  0.000978)
  - contribution to Entropy                       =    2.827 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 70.390 106.980 134.860 138.230
 156.930 170.120 216.290 239.690 273.090 282.600 305.150 344.230 362.010 376.240
 388.080 429.260 473.280 483.780 503.190 530.400 618.200 668.900 688.470 746.620
 804.090 811.940 823.600 836.860 950.170 956.810 959.890 1022.260 1060.950 1093.540
 1108.580 1175.250 1202.200 1241.000 1268.360 1280.090 1285.900 1383.360 1404.030 1412.340
 1438.460 1458.000 1477.720 1495.540 1516.900 1554.170 1570.280 1589.820 1678.230 3133.490
 3148.010 3177.920 3216.020 3272.080 3830.900 3877.660


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

mysql db        = TNT_Project
table name      = calculations
id              = 63091
fnum            = 10

iupac    = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O anion
mformula = C7H7N2O6
inchi    = InChI=1S/C7H7N2O6/c1-3-5(10)2-4(8(12)13)7(11)6(3)9(14)15/h2,7,10-11H,1H3/t7-/m1/s1
inchikey = NGUBWLWHPLCYGJ-SSDOTTSWSA-N
esmiles  = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  m06-2x
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =    -831.627804 Hartrees
enthalpy correct.=       0.169289 Hartrees
entropy          =        111.426 cal/mol-K
solvation energy =        -60.032 kcal/mol  solvation_type = COSMO



Trajectory for freq id=63091 fnum=10  w(cm-1)= 138.23  - 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.