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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=44703 fnum=3  w(cm-1)= -0.0  - Generating xyzfile

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

Temperature= 298.15  freq(3)=   -0.000 cm-1

Frequencies:
 -71.910 -0.000 -0.000 -0.000 0.000 0.000 0.000 98.210 145.740 171.720
 185.210 198.890 216.190 259.830 321.360 352.510 359.260 365.530 369.650 417.440
 519.400 534.720 545.420 578.340 622.180 689.210 706.240 749.200 769.620 817.390
 823.100 836.840 838.930 868.690 948.000 969.460 1017.820 1028.980 1099.620 1110.030
 1114.270 1213.860 1249.110 1261.130 1409.170 1427.410 1432.430 1444.930 1446.830 1470.120
 1507.550 1514.680 1520.700 1636.410 1645.530 1646.870 1685.390 1692.390 3034.090 3165.510
 3194.860 3222.440 3230.420


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

mysql db        = TNT_Project
table name      = calculations
id              = 44703
fnum            = 3

iupac    = 2-methyl-1,3,5-trinitrobenzene
mformula = C7H5N3O6
inchi    = InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
inchikey = SPSSULHKWOKEEL-UHFFFAOYSA-N
esmiles  = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{0}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe0
basis            =  100.0 Ry
charge,mult      =  0 1
energy           =    -168.161003 Hartrees
enthalpy correct.=       0.152509 Hartrees
entropy          =        103.558 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=<  19.000  19.000   0.000 >
               a2=<  19.000   0.000  19.000 >
               a3=<   0.000  19.000  19.000 >
      lattice:    a=      26.870 b=     26.870 c=      26.870
                  alpha=  60.000 beta=  60.000 gamma=  60.000



Trajectory for freq id=44703 fnum=3  w(cm-1)= -0.0  - 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.