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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=72248 fnum=56  w(cm-1)= 1704.2  - Generating xyzfile

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

Temperature= 298.15  freq(56)= 1704.200 cm-1
  - contribution to thermal correction to enthalpy=    2.436 kcal/mol (  0.003883)
  - contribution to Entropy                       =    0.005 cal/mol-k

Frequencies:
 -66.310 -0.000 -0.000 0.000 0.000 0.000 0.000 90.780 114.620 130.960
 159.360 183.010 216.580 285.080 317.890 342.650 362.860 384.710 393.900 465.780
 476.400 569.130 587.350 602.900 699.110 729.210 737.300 755.540 804.180 807.380
 822.430 826.720 863.180 912.240 914.620 919.930 960.660 1014.730 1021.390 1051.450
 1115.690 1210.800 1227.790 1346.000 1352.820 1380.030 1393.300 1419.120 1445.990 1487.450
 1544.570 1567.640 1585.270 1617.620 1620.380 1704.200 3212.630 3246.720 3254.070 3339.890


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

mysql db        = TNT_Project
table name      = calculations
id              = 72248
fnum            = 56

iupac    = 2-methyl-1,3,5-trinitrobenzene anion
mformula = C7H4N3O6
inchi    = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H2
inchikey = RJHXDPSAGCSDQH-UHFFFAOYSA-N
esmiles  = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] 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           =    -167.638400 Hartrees
enthalpy correct.=       0.138629 Hartrees
entropy          =        104.437 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=< -14.301  24.388  -1.151 >
               a2=<  22.634  13.241  -0.669 >
               a3=<   0.026   0.853  17.757 >
      lattice:    a=      28.295 b=     26.231 c=      17.777
                  alpha=  90.000 beta=  90.000 gamma=  90.000



Trajectory for freq id=72248 fnum=56  w(cm-1)= 1704.2  - 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.