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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=60479 fnum=20  w(cm-1)= 395.25  - Generating xyzfile

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

Temperature= 298.15  freq(20)=  395.250 cm-1
  - contribution to thermal correction to enthalpy=    0.762 kcal/mol (  0.001214)
  - contribution to Entropy                       =    0.980 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 42.080 56.160 71.690 132.090
 149.050 166.540 176.490 226.210 307.450 311.880 329.850 357.430 374.890 395.250
 422.200 468.820 523.510 563.850 609.850 684.800 717.150 720.940 757.760 768.350
 793.470 835.210 868.150 886.250 970.700 998.560 1018.860 1069.230 1165.340 1183.030
 1202.680 1272.280 1310.720 1322.720 1344.880 1365.880 1407.170 1423.900 1446.560 1465.180
 1524.630 1540.020 1571.350 1620.240 2972.680 3046.370 3115.190 3123.830 3152.810 3719.480


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

mysql db        = TNT_Project
table name      = calculations
id              = 60479
fnum            = 20

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  = Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  pbe
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -755.239356 Hartrees
enthalpy correct.=       0.145867 Hartrees
entropy          =        112.780 cal/mol-K
solvation energy =         -8.660 kcal/mol  solvation_type = COSMO-SMD:methanol



Trajectory for freq id=60479 fnum=20  w(cm-1)= 395.25  - 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.