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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=60575 fnum=28  w(cm-1)= 521.25  - Generating xyzfile

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

Temperature= 298.15  freq(28)=  521.250 cm-1
  - contribution to thermal correction to enthalpy=    0.876 kcal/mol (  0.001396)
  - contribution to Entropy                       =    0.607 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 0.000 0.000 0.000 44.980 69.140 112.630 121.770
 128.310 153.100 172.680 179.650 207.600 242.710 278.170 286.470 304.480 320.740
 327.620 348.980 375.380 403.220 423.290 503.400 507.290 521.250 534.450 588.320
 643.890 696.190 701.850 724.950 761.460 787.310 794.170 803.520 806.370 821.940
 879.820 930.500 957.670 979.600 986.220 1054.810 1064.190 1088.850 1153.600 1162.350
 1201.850 1242.280 1268.380 1297.920 1317.400 1342.380 1360.200 1369.880 1400.100 1449.300
 1455.320 1461.210 1486.920 1511.140 1511.410 1532.650 1563.860 1630.650 3031.140 3046.510
 3113.250 3141.710 3238.130 3433.390 3775.440


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

mysql db        = TNT_Project
table name      = calculations
id              = 60575
fnum            = 28

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+/m0/s1
inchikey = YOPIZUJRUYITCE-CAHLUQPWSA-N
esmiles  = O=N(=O)[C]1C=C(N(=O)=O)[C@@]([C]([C@H]1O)N(=O)=O)(C)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}

calculation_type =  ovc
theory           =  dft
xc               =  pbe0
basis            =  6-311++G(2d,2p)
charge,mult      =  -2 1
energy           =   -1035.988211 Hartrees
enthalpy correct.=       0.182746 Hartrees
entropy          =        123.043 cal/mol-K
solvation energy =       -173.279 kcal/mol  solvation_type = COSMO



Trajectory for freq id=60575 fnum=28  w(cm-1)= 521.25  - 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.