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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=2674 fnum=45  w(cm-1)= 1368.67  - Generating xyzfile

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

Temperature= 298.15  freq(45)= 1368.670 cm-1
  - contribution to thermal correction to enthalpy=    1.961 kcal/mol (  0.003125)
  - contribution to Entropy                       =    0.020 cal/mol-k

Frequencies:
 0.000 0.000 0.000 0.000 0.000 0.000 45.650 55.180 99.830 153.790
 174.620 180.600 206.980 242.900 323.940 327.310 362.180 388.480 391.940 435.670
 464.090 479.220 480.990 581.630 645.530 665.570 734.580 756.840 773.880 786.730
 812.570 856.830 880.380 911.400 993.600 997.030 999.640 1079.020 1136.520 1187.300
 1198.300 1308.480 1340.950 1357.600 1368.670 1374.120 1395.280 1419.960 1452.140 1499.640
 1576.740 1586.050 1603.690 1662.710 2984.370 3045.830 3079.100 3098.420 3130.390 3712.930


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

mysql db        = TNT_Project
table name      = calculations
id              = 2674
fnum            = 45

iupac    = 4-methyl-3,5-dinitrophenol
mformula = C7H6N2O5
inchi    = InChI=1S/C7H6N2O5/c1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h2-3,10H,1H3
inchikey = HTAMNOAYOHLVPQ-UHFFFAOYSA-N
esmiles  = CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-] ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  lda
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -750.155170 Hartrees
enthalpy correct.=       0.147053 Hartrees
entropy          =        109.841 cal/mol-K
solvation energy =        -14.358 kcal/mol  solvation_type = COSMO



Trajectory for freq id=2674 fnum=45  w(cm-1)= 1368.67  - 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.