3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual

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=57926 fnum=68  w(cm-1)= 3088.3  - Generating xyzfile

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

Temperature= 298.15  freq(68)= 3088.300 cm-1
  - contribution to thermal correction to enthalpy=    4.413 kcal/mol (  0.007032)
  - contribution to Entropy                       =    0.000 cal/mol-k

Frequencies:
 -23.720 -0.000 -0.000 -0.000 0.000 0.000 0.000 55.760 70.850 77.440
 96.800 111.070 148.570 173.120 182.940 198.500 266.220 278.110 316.940 334.620
 363.110 383.970 435.530 517.960 552.450 586.090 619.700 644.510 675.550 699.120
 721.230 742.070 755.970 795.810 828.470 855.660 873.800 922.700 973.400 992.760
 1019.920 1035.530 1057.970 1098.010 1103.540 1155.860 1226.860 1235.070 1252.840 1282.030
 1294.910 1336.040 1349.900 1388.750 1399.020 1412.220 1415.930 1454.740 1473.750 1491.840
 1524.540 1558.510 1598.500 1623.700 1683.300 3024.940 3051.470 3088.300 3091.450 3118.240
 3131.560 3149.370


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

mysql db        = TNT_Project
table name      = calculations
id              = 57926
fnum            = 68

iupac    = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O
mformula = C8H7N3O6
inchi    = InChI=1S/C8H7N3O6/c1-4-6(9(12)13)2-7-5(3-17-11(7)16)8(4)10(14)15/h5,8H,3H2,1H3/t5-,8+/m1/s1
inchikey = RFFFJPJTIPUWRZ-XRGYYRRGSA-N
esmiles  = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O 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           =    -924.535858 Hartrees
enthalpy correct.=       0.177293 Hartrees
entropy          =        118.264 cal/mol-K
solvation energy =        -20.129 kcal/mol  solvation_type = COSMO



Trajectory for freq id=57926 fnum=68  w(cm-1)= 3088.3  - Generating xyzfile


Finished


All requests to Arrows were successful.

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.