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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=63042 fnum=11  w(cm-1)= 133.41  - Generating xyzfile

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

Temperature= 298.15  freq(11)=  133.410 cm-1
  - contribution to thermal correction to enthalpy=    0.613 kcal/mol (  0.000976)
  - contribution to Entropy                       =    2.895 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 0.000 0.000 0.000 47.490 60.410 105.620 116.100
 133.410 153.400 163.690 182.260 198.480 240.140 267.580 278.230 306.260 314.450
 323.900 339.240 373.440 396.250 426.180 499.920 507.730 519.280 537.340 588.550
 644.570 705.140 706.450 724.110 764.720 785.410 794.110 799.380 805.110 825.430
 881.000 930.300 960.410 985.000 986.450 1055.630 1062.370 1087.920 1157.040 1161.980
 1197.590 1241.690 1271.830 1291.980 1316.900 1342.330 1361.620 1369.000 1401.400 1449.230
 1457.330 1460.040 1486.820 1510.770 1513.950 1533.080 1565.940 1630.720 3036.240 3046.920
 3114.410 3141.060 3238.710 3430.450 3774.540


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

mysql db        = TNT_Project
table name      = calculations
id              = 63042
fnum            = 11

iupac    = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O dianion
mformula = C7H7N3O8
inchi    = InChI=1S/C7H7N3O8/c1-7(12)4(9(15)16)2-3(8(13)14)5(11)6(7)10(17)18/h2,5,11-12H,1H3/t5-,7+/m1/s1
inchikey = YOPIZUJRUYITCE-VDTYLAMSSA-N
esmiles  = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}

calculation_type =  ovc
theory           =  dft
xc               =  pbe0
basis            =  6-311++G(2d,2p)
charge,mult      =  -2 1
energy           =   -1035.988212 Hartrees
enthalpy correct.=       0.182732 Hartrees
entropy          =        123.728 cal/mol-K
solvation energy =       -173.537 kcal/mol  solvation_type = COSMO



Trajectory for freq id=63042 fnum=11  w(cm-1)= 133.41  - 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.