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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=67296 fnum=8  w(cm-1)= 104.08  - Generating xyzfile

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

Temperature= 298.15  freq(8)=  104.080 cm-1
  - contribution to thermal correction to enthalpy=    0.605 kcal/mol (  0.000964)
  - contribution to Entropy                       =    3.375 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 71.570 104.080 184.960 189.750
 200.670 241.270 294.780 324.030 348.300 370.560 399.100 486.670 492.830 555.770
 562.950 611.800 655.990 685.400 714.450 759.930 788.030 793.650 818.250 837.410
 950.250 971.200 1069.890 1111.510 1148.980 1186.640 1240.120 1277.840 1311.200 1355.960
 1406.030 1420.530 1482.840 1510.100 1523.070 1559.310 1614.530 1655.960 3034.470 3135.030
 3201.700 3215.130 3239.730 3896.200


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

mysql db        = TNT_Project
table name      = calculations
id              = 67296
fnum            = 8

iupac    = 2-methoxy-5-nitrophenol anion
mformula = C7H6N1O4
inchi    = InChI=1S/C7H6NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H2
inchikey = DPQMZYSQABLSJZ-UHFFFAOYSA-N
esmiles  = [CH2]Oc1ccc(cc1O)N(=O)=O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}

calculation_type =  ovc
theory           =  dft
xc               =  pbe0
basis            =  6-311++G(2d,2p)
charge,mult      =  -1 1
energy           =    -625.391275 Hartrees
enthalpy correct.=       0.136599 Hartrees
entropy          =         99.340 cal/mol-K
solvation energy =        -58.162 kcal/mol  solvation_type = COSMO



Trajectory for freq id=67296 fnum=8  w(cm-1)= 104.08  - 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.