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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=58113 fnum=15  w(cm-1)= 232.27  - Generating xyzfile

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

Temperature= 298.15  freq(15)=  232.270 cm-1
  - contribution to thermal correction to enthalpy=    0.653 kcal/mol (  0.001041)
  - contribution to Entropy                       =    1.861 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 0.000 0.000 0.000 39.880 74.730 89.180 115.380
 125.510 163.190 182.210 210.530 232.270 246.760 256.610 276.000 293.640 335.200
 350.800 380.480 389.760 437.050 472.250 495.450 515.650 551.690 563.220 625.410
 669.500 683.780 699.920 726.020 743.960 768.470 786.580 807.300 840.190 895.670
 927.390 967.460 977.540 1003.130 1020.970 1022.270 1082.240 1117.060 1161.270 1172.520
 1186.170 1217.510 1293.490 1317.970 1323.860 1359.780 1375.400 1390.810 1408.220 1459.020
 1486.040 1503.340 1503.830 1546.280 1571.590 1587.250 1663.540 1697.140 3055.880 3079.770
 3113.890 3117.520 3144.540 3232.350 3731.470


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

mysql db        = TNT_Project
table name      = calculations
id              = 58113
fnum            = 15

iupac    = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O
mformula = C8H7N3O7
inchi    = InChI=1S/C8H7N3O7/c1-8(12)6(10(15)16)2-5(9(13)14)4-3-18-11(17)7(4)8/h2,12H,3H2,1H3/t8-/m1/s1
inchikey = YMSQJRIUGVJQCN-MRVPVSSYSA-N
esmiles  = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -999.886477 Hartrees
enthalpy correct.=       0.184110 Hartrees
entropy          =        122.192 cal/mol-K
solvation energy =        -18.144 kcal/mol  solvation_type = COSMO



Trajectory for freq id=58113 fnum=15  w(cm-1)= 232.27  - 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.