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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=63043 fnum=5  w(cm-1)= 0.0  - Generating xyzfile

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

Temperature= 298.15  freq(5)=    0.000 cm-1

Frequencies:
 -0.000 -0.000 -0.000 0.000 0.000 0.000 73.710 89.870 142.260 149.320
 159.190 175.710 188.330 198.280 229.130 258.120 289.000 306.880 316.800 333.130
 338.010 346.520 383.190 410.480 435.430 515.200 518.290 530.640 545.890 603.380
 654.970 713.470 719.840 735.520 764.490 782.550 817.520 823.370 831.360 832.380
 899.800 954.420 981.000 1006.590 1017.090 1076.000 1080.940 1116.710 1178.470 1191.470
 1215.290 1260.480 1269.720 1308.900 1337.800 1365.810 1382.500 1385.140 1426.050 1461.690
 1467.440 1479.100 1508.420 1515.680 1533.360 1545.980 1589.550 1648.150 3032.470 3071.000
 3102.680 3134.750 3220.980 3547.310 3844.770


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

mysql db        = TNT_Project
table name      = calculations
id              = 63043
fnum            = 5

iupac    = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O dianion
mformula = C7H7N3O8
inchi    = InChI=1S/C7H7N3O8/c1-7(12)4(9(15)16)2-3(8(13)14)5(11)6(7)10(17)18/h2,5,11-12H,1H3/t5-,7+/m1/s1
inchikey = YOPIZUJRUYITCE-VDTYLAMSSA-N
esmiles  = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}

calculation_type =  ovc
theory           =  dft
xc               =  m06-2x
basis            =  6-311++G(2d,2p)
charge,mult      =  -2 1
energy           =   -1036.706308 Hartrees
enthalpy correct.=       0.184919 Hartrees
entropy          =        118.611 cal/mol-K
solvation energy =       -175.107 kcal/mol  solvation_type = COSMO



Trajectory for freq id=63043 fnum=5  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.