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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=59735 fnum=22  w(cm-1)= 352.78  - Generating xyzfile

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

Temperature= 298.15  freq(22)=  352.780 cm-1
  - contribution to thermal correction to enthalpy=    0.729 kcal/mol (  0.001161)
  - contribution to Entropy                       =    1.153 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 41.870 57.850 73.240 96.170
 105.230 133.620 144.700 163.770 200.930 229.270 255.380 280.940 300.160 307.700
 331.230 352.780 361.290 393.280 411.340 460.390 505.890 543.880 559.910 597.340
 614.400 649.020 664.450 706.870 767.160 792.570 871.790 911.270 922.160 978.770
 982.160 1023.690 1036.390 1076.280 1098.810 1107.850 1152.230 1167.540 1184.000 1190.120
 1207.300 1219.910 1237.940 1266.560 1284.400 1323.030 1335.710 1340.780 1357.280 1372.200
 1377.310 1436.750 1461.160 1466.570 1481.810 1495.960 1513.170 1520.460 2903.710 2927.040
 2964.260 3012.730 3049.190 3074.580 3090.510 3098.140 3123.750 3708.320


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

mysql db        = TNT_Project
table name      = calculations
id              = 59735
fnum            = 22

iupac    = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O dianion
mformula = C7H10N2O7
inchi    = InChI=1S/C7H10N2O7/c1-16-7-4(10)2-3(8(12)13)6(11)5(7)9(14)15/h3-4,6,10-11H,2H2,1H3/t3-,4+,6+/m1/s1
inchikey = GLMPHKVILARQHP-IWGUZYHVSA-N
esmiles  = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  -2 1
energy           =    -908.883538 Hartrees
enthalpy correct.=       0.201982 Hartrees
entropy          =        125.319 cal/mol-K
solvation energy =       -184.055 kcal/mol  solvation_type = COSMO



Trajectory for freq id=59735 fnum=22  w(cm-1)= 352.78  - 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.