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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=46726 fnum=25  w(cm-1)= 655.41  - Generating xyzfile

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

Temperature= 298.15  freq(25)=  655.410 cm-1
  - contribution to thermal correction to enthalpy=    1.019 kcal/mol (  0.001624)
  - contribution to Entropy                       =    0.363 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 -0.000 0.000 0.000 39.010 68.730 100.220 132.810
 200.570 215.410 231.210 252.570 269.510 305.050 333.670 356.390 413.550 423.030
 454.870 517.000 642.460 647.240 655.410 718.260 739.870 773.740 822.140 857.100
 862.200 925.100 933.650 990.100 993.680 1004.590 1019.750 1045.500 1059.940 1078.360
 1104.810 1121.410 1152.580 1163.040 1184.120 1202.890 1208.580 1218.130 1249.210 1302.520
 1333.820 1353.490 1363.120 1368.640 1405.160 1431.260 1461.900 1486.650 1496.270 1503.100
 1508.120 1515.720 1527.370 1539.040 1623.630 1643.580 2960.260 3030.120 3033.670 3046.640
 3070.090 3085.410 3089.770 3103.520 3157.990 3164.400 3178.200 3199.500 3212.400 3529.610
 3796.190


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

mysql db        = TNT_Project
table name      = calculations
id              = 46726
fnum            = 25

iupac    = (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
mformula = C10H15N1O1
inchi    = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
inchikey = KWGRBVOPPLSCSI-WPRPVWTQSA-N
esmiles  = CN[C@H]([C@@H](c1ccccc1)O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -520.232827 Hartrees
enthalpy correct.=       0.248099 Hartrees
entropy          =        108.105 cal/mol-K
solvation energy =         -7.965 kcal/mol  solvation_type = COSMO



Trajectory for freq id=46726 fnum=25  w(cm-1)= 655.41  - 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.