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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=60154 fnum=63  w(cm-1)= 1651.06  - Generating xyzfile

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

Temperature= 298.15  freq(63)= 1651.060 cm-1
  - contribution to thermal correction to enthalpy=    2.361 kcal/mol (  0.003762)
  - contribution to Entropy                       =    0.006 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 44.880 74.720 80.770 106.660
 123.080 160.910 173.390 208.360 242.930 247.610 287.440 309.730 311.520 340.390
 375.440 382.980 402.380 474.850 503.990 530.100 557.850 572.240 619.580 681.160
 694.930 712.830 763.120 768.400 781.290 786.250 818.980 869.310 943.930 961.570
 977.660 986.650 1029.840 1066.290 1079.050 1146.080 1158.200 1188.430 1232.100 1273.000
 1289.620 1357.640 1375.810 1389.620 1408.680 1443.900 1466.170 1485.550 1507.360 1532.800
 1544.680 1569.450 1651.060 3053.840 3106.950 3154.990 3238.840 3248.740 3689.350


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

mysql db        = TNT_Project
table name      = calculations
id              = 60154
fnum            = 63

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{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =    -961.298347 Hartrees
enthalpy correct.=       0.164655 Hartrees
entropy          =        120.128 cal/mol-K
solvation energy =        -42.560 kcal/mol  solvation_type = COSMO-SMD:methanol



Trajectory for freq id=60154 fnum=63  w(cm-1)= 1651.06  - 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.