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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=60467 fnum=51  w(cm-1)= 1365.7  - Generating xyzfile

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

Temperature= 298.15  freq(51)= 1365.700 cm-1
  - contribution to thermal correction to enthalpy=    1.957 kcal/mol (  0.003118)
  - contribution to Entropy                       =    0.021 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 57.070 102.290 116.080 135.780
 146.460 170.230 187.380 228.340 256.030 263.560 297.730 324.460 328.700 345.100
 381.360 384.250 416.060 487.510 514.220 520.050 558.260 572.790 635.530 700.370
 727.880 738.310 793.580 803.710 813.220 820.480 863.820 910.870 983.270 986.890
 997.500 1009.390 1053.750 1089.600 1120.590 1174.060 1190.900 1231.640 1292.470 1303.280
 1365.700 1396.410 1409.060 1425.690 1467.550 1494.360 1511.090 1522.260 1574.880 1626.890
 1628.100 1646.840 1705.150 3123.230 3186.220 3225.300 3291.990 3293.230 3816.220


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

mysql db        = TNT_Project
table name      = calculations
id              = 60467
fnum            = 51

iupac    = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O anion
mformula = C7H6N3O7
inchi    = InChI=1S/C7H6N3O7/c1-7(11)5(9(14)15)2-4(8(12)13)3-6(7)10(16)17/h2-3,11H,1H3
inchikey = GIFAZLQIQABSMX-UHFFFAOYSA-N
esmiles  = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  m06-2x
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =    -960.927533 Hartrees
enthalpy correct.=       0.169026 Hartrees
entropy          =        116.106 cal/mol-K
solvation energy =        -42.200 kcal/mol  solvation_type = COSMO-SMD:methanol



Trajectory for freq id=60467 fnum=51  w(cm-1)= 1365.7  - 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.