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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=76365 fnum=36  w(cm-1)= 1072.02  - Generating xyzfile

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

Temperature= 298.15  freq(36)= 1072.020 cm-1
  - contribution to thermal correction to enthalpy=    1.549 kcal/mol (  0.002469)
  - contribution to Entropy                       =    0.070 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 111.460 148.290 158.790 175.250
 196.450 205.670 253.610 287.950 336.730 346.860 354.740 395.970 447.730 504.890
 529.000 555.120 594.120 638.160 650.740 696.460 721.180 772.840 814.560 819.590
 838.720 841.940 858.210 869.720 938.270 1072.020 1079.930 1162.820 1175.930 1242.690
 1260.650 1316.500 1397.330 1406.940 1415.040 1423.860 1445.200 1545.910 1570.030 1587.490
 1640.590 1677.670 3005.360 3229.530 3290.580 3683.380 3713.140


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

mysql db        = TNT_Project
table name      = calculations
id              = 76365
fnum            = 36

iupac    = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O anion
mformula = C6H5N2O6
inchi    = InChI=1S/C6H5N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,5,9-10H/t5-/m0/s1
inchikey = KGENDEWDTDAPPL-YFKPBYRVSA-N
esmiles  = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe0
basis            =  100.0 Ry
charge,mult      =  -1 1
energy           =    -152.655980 Hartrees
enthalpy correct.=       0.138221 Hartrees
entropy          =        102.565 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=< -14.103  -2.336  13.501 >
               a2=<  14.069  16.266  17.511 >
               a3=<  12.112 -20.314   9.138 >
      lattice:    a=      19.663 b=     27.734 c=      25.355
                  alpha=  90.000 beta=  90.000 gamma=  90.000



Trajectory for freq id=76365 fnum=36  w(cm-1)= 1072.02  - 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.