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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=11851 fnum=42  w(cm-1)= 1060.36  - Generating xyzfile

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

Temperature= 298.15  freq(42)= 1060.360 cm-1
  - contribution to thermal correction to enthalpy=    1.533 kcal/mol (  0.002444)
  - contribution to Entropy                       =    0.073 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 -0.000 0.000 0.000 52.810 87.690 124.400 132.470
 143.370 150.320 177.110 216.740 245.060 261.190 275.390 333.890 354.550 359.340
 385.720 397.430 419.350 463.300 483.610 514.420 523.770 620.540 669.900 710.840
 728.200 760.410 811.140 818.460 826.770 835.070 862.760 962.750 973.800 981.260
 1041.120 1060.360 1071.970 1115.370 1155.650 1216.040 1243.400 1276.870 1313.850 1350.980
 1378.600 1408.080 1421.980 1426.930 1457.390 1472.610 1491.130 1519.820 1571.140 1609.080
 1617.030 1642.710 1697.330 3102.300 3141.620 3160.870 3195.110 3274.330 3862.480


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

mysql db        = TNT_Project
table name      = calculations
id              = 11851
fnum            = 42

iupac    = O=N(=O)C1=C(C)[C]([C@H](C(=C1)N(=O)=O)O)N(=O)=O anion
mformula = C7H6N3O7
inchi    = InChI=1S/C7H6N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11H,1H3/t7-/m0/s1
inchikey = DZAIWVHMHRTCRL-ZETCQYMHSA-N
esmiles  = O=N(=O)C1=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           =    -960.920302 Hartrees
enthalpy correct.=       0.169547 Hartrees
entropy          =        116.800 cal/mol-K
solvation energy =        -51.012 kcal/mol  solvation_type = COSMO



Trajectory for freq id=11851 fnum=42  w(cm-1)= 1060.36  - 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.