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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=60470 fnum=21  w(cm-1)= 341.98  - Generating xyzfile

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

Temperature= 298.15  freq(21)=  341.980 cm-1
  - contribution to thermal correction to enthalpy=    0.721 kcal/mol (  0.001149)
  - contribution to Entropy                       =    1.202 cal/mol-k

Frequencies:
 -32.620 -0.000 -0.000 -0.000 -0.000 0.000 0.000 9.860 49.440 77.050
 94.700 116.010 154.550 184.140 202.010 215.910 239.560 314.120 332.280 333.440
 341.980 369.880 391.120 445.060 463.610 489.180 498.760 563.250 626.830 659.200
 671.760 696.900 726.360 741.140 746.780 779.180 783.330 876.310 894.110 918.350
 931.120 993.640 1000.750 1046.360 1091.690 1144.560 1170.210 1211.380 1224.060 1250.330
 1297.840 1309.960 1316.690 1342.890 1363.580 1370.910 1395.470 1423.430 1433.400 1480.800
 1512.590 1529.140 1592.920 2991.050 3016.960 3050.230 3074.640 3160.410 3651.710


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

mysql db        = TNT_Project
table name      = calculations
id              = 60470
fnum            = 21

iupac    = O=N(=O)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=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)[C]1C=C(N(=O)=O)[C@@H](C(=C1C)N(=O)=O)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           =    -960.324953 Hartrees
enthalpy correct.=       0.159760 Hartrees
entropy          =        124.130 cal/mol-K
solvation energy =        -41.960 kcal/mol  solvation_type = COSMO-SMD:methanol



Trajectory for freq id=60470 fnum=21  w(cm-1)= 341.98  - 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.