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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=60798 fnum=32  w(cm-1)= 772.59  - Generating xyzfile

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

Temperature= 298.15  freq(32)=  772.590 cm-1
  - contribution to thermal correction to enthalpy=    1.158 kcal/mol (  0.001846)
  - contribution to Entropy                       =    0.231 cal/mol-k

Frequencies:
 -57.790 -0.000 0.000 0.000 0.000 0.000 0.000 87.930 135.160 162.110
 187.380 191.630 238.840 264.100 283.780 332.750 357.760 374.220 399.340 430.610
 452.090 512.810 532.340 539.260 585.630 632.930 646.030 670.100 690.930 726.680
 728.100 772.590 793.940 840.540 856.160 869.590 881.200 982.820 987.360 994.900
 1068.640 1152.160 1199.210 1209.510 1217.820 1231.640 1252.960 1264.680 1310.100 1333.830
 1349.020 1383.790 1434.460 1463.340 1469.460 1484.030 1489.310 1506.380 1552.910 1617.950
 1633.970 2939.170 3005.360 3030.110 3070.800 3092.490 3117.750 3156.830 3545.000


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

mysql db        = TNT_Project
table name      = calculations
id              = 60798
fnum            = 32

iupac    = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O
mformula = C7H8N2O6
inchi    = InChI=1S/C7H8N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,7,10-11H,1H3/t7-/m1/s1
inchikey = IAIPRBWVFOBJEU-SSDOTTSWSA-N
esmiles  = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe
basis            =  100.0 Ry
charge,mult      =  0 1
energy           =    -160.163796 Hartrees
enthalpy correct.=       0.175886 Hartrees
entropy          =        104.782 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=<  -8.330 -29.234   3.671 >
               a2=< -24.092   6.625  -1.908 >
               a3=<  -0.833   2.763  20.111 >
      lattice:    a=      30.619 b=     25.059 c=      20.317
                  alpha=  90.000 beta=  90.000 gamma=  90.000



Trajectory for freq id=60798 fnum=32  w(cm-1)= 772.59  - 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.