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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=60454 fnum=42  w(cm-1)= 935.63  - Generating xyzfile

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

Temperature= 298.15  freq(42)=  935.630 cm-1
  - contribution to thermal correction to enthalpy=    1.366 kcal/mol (  0.002178)
  - contribution to Entropy                       =    0.121 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 28.630 58.750 62.720 99.120
 114.350 151.720 164.700 181.290 226.500 234.150 276.030 289.920 301.760 333.260
 359.860 368.820 389.570 454.710 482.090 512.890 537.450 589.440 591.780 656.540
 673.820 688.300 725.640 735.190 741.310 749.730 782.990 834.570 903.310 917.110
 925.960 935.630 989.570 1025.770 1038.960 1098.940 1109.940 1147.680 1210.790 1230.410
 1236.950 1303.900 1324.320 1341.930 1374.840 1399.240 1410.830 1418.820 1455.660 1485.780
 1503.990 1530.990 1604.390 2976.430 3032.520 3080.900 3159.330 3169.680 3514.100


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

mysql db        = TNT_Project
table name      = calculations
id              = 60454
fnum            = 42

iupac    = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O anion
mformula = C7H6N3O7
inchi    = InChI=1S/C7H6N3O7/c1-7(11)5(9(14)15)2-4(8(12)13)3-6(7)10(16)17/h2-3,11H,1H3
inchikey = GIFAZLQIQABSMX-UHFFFAOYSA-N
esmiles  = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  pbe
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =    -960.328930 Hartrees
enthalpy correct.=       0.159992 Hartrees
entropy          =        124.129 cal/mol-K
solvation energy =        -40.750 kcal/mol  solvation_type = COSMO-SMD:methanol



Trajectory for freq id=60454 fnum=42  w(cm-1)= 935.63  - 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.