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Results from an EMSL Arrows Calculation

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The id(s) for emsiles = O=C1CC=C(C(=C1)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 72576 
Use id=% instead of esmiles to print other entries.

mformula     = C6H5N1O4
iupac        = O=C1CC=C(C(=C1)N(=O)=O)O

Search Links to Other Online Resources (may not be available):
 - Google Structure Search
 - EPA CompTox Database
 - Chemical Entities of Biological Interest (ChEBI)
 - NIH ChemIDplus - A TOXNET DATABASE
 - The Human Metabolome Database (HMDB)
 - OECD eChemPortal
 - Google Scholar



+==================================================+
||              Molecular Calculation             ||
+==================================================+

Id     = 72576

NWOutput = Link to NWChem Output (download)

Datafiles:
homo-restricted.cube-385785-2022-4-11-12:37:2 (download)
lumo-restricted.cube-385785-2022-4-11-12:37:2 (download)
cosmo.xyz-385785-2022-4-11-12:37:2 (download)
mo_orbital_nwchemarrows-2025-9-2-20-1-191356.out-79398-2025-9-2-14:0:57 (download)

image_resset: api/image_reset/72576

Calculation performed by Eric Bylaska - arrow4.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 18339.900000 seconds (0 days 5 hours 5 minutes 39 seconds)


+----------------+
| Energetic Data |
+----------------+

Id       = 72576 
iupac    = O=C1CC=C(C(=C1)N(=O)=O)O
mformula = C6H5N1O4
inchi    = InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h2-3,9H,1H2
inchikey = SBXKONJEUHDBSX-UHFFFAOYSA-N
esmiles  = O=C1CC=C(C(=C1)N(=O)=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           =    -587.350092 Hartrees
enthalpy correct.=       0.119009 Hartrees
entropy          =         92.289 cal/mol-K
solvation energy =        -16.912 kcal/mol  solvation_type = COSMO
Sitkoff cavity dispersion          =          2.428 kcal/mol
Honig cavity dispersion            =          7.838 kcal/mol
ASA solvent accesible surface area =        313.508 Angstrom2
ASA solvent accesible volume       =        295.231 Angstrom3



+-----------------+
| Structural Data |
+-----------------+

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


  Number of Atoms = 16
 
  Units are Angstrom for bonds and degrees for angles

      Type          I     J     K     L     M      Value
      ----------- ----- ----- ----- ----- ----- ----------
    1 Stretch        O1    C2                      1.21562
    2 Stretch        C2    C4                      1.52351
    3 Stretch        C2    C8                      1.47017
    4 Stretch        H3    C4                      1.09567
    5 Stretch        C4    C5                      1.49583
    6 Stretch        C4   H13                      1.09378
    7 Stretch        C5    C6                      1.33825
    8 Stretch        C5   H14                      1.08321
    9 Stretch        C6    C7                      1.45839
   10 Stretch        C6   O12                      1.36138
   11 Stretch        C7    C8                      1.33824
   12 Stretch        C7    N9                      1.48147
   13 Stretch        C8   H15                      1.07998
   14 Stretch        N9   O10                      1.21909
   15 Stretch        N9   O11                      1.21841
   16 Stretch       O12   H16                      0.96219
   17 Bend           O1    C2    C4              121.38865
   18 Bend           O1    C2    C8              121.41332
   19 Bend           C4    C2    C8              117.19703
   20 Bend           C2    C4    H3              106.58127
   21 Bend           C2    C4    C5              116.76399
   22 Bend           C2    C4   H13              107.13952
   23 Bend           H3    C4    C5              110.29226
   24 Bend           H3    C4   H13              104.63478
   25 Bend           C5    C4   H13              110.66019
   26 Bend           C4    C5    C6              122.09597
   27 Bend           C4    C5   H14              117.98262
   28 Bend           C6    C5   H14              119.92104
   29 Bend           C5    C6    C7              119.19836
   30 Bend           C5    C6   O12              126.61476
   31 Bend           C7    C6   O12              114.16834
   32 Bend           C6    C7    C8              124.52313
   33 Bend           C6    C7    N9              116.80330
   34 Bend           C8    C7    N9              118.66491
   35 Bend           C2    C8    C7              120.09019
   36 Bend           C2    C8   H15              117.88794
   37 Bend           C7    C8   H15              122.02156
   38 Bend           C7    N9   O10              117.20757
   39 Bend           C7    N9   O11              116.04570
   40 Bend          O10    N9   O11              126.74031
   41 Bend           C6   O12   H16              110.13712
   42 Dihedral       O1    C2    C4    H3         59.86472
   43 Dihedral       O1    C2    C4    C5       -176.39378
   44 Dihedral       O1    C2    C4   H13        -51.70896
   45 Dihedral       O1    C2    C8    C7        178.56472
   46 Dihedral       O1    C2    C8   H15         -1.23781
   47 Dihedral       C2    C4    C5    C6         -3.51601
   48 Dihedral       C2    C4    C5   H14        176.26251
   49 Dihedral       C2    C8    C7    C6         -1.17498
   50 Dihedral       C2    C8    C7    N9        177.71833
   51 Dihedral       H3    C4    C2    C8       -119.77660
   52 Dihedral       H3    C4    C5    C6        118.30393
   53 Dihedral       H3    C4    C5   H14        -61.91755
   54 Dihedral       C4    C2    C8    C7         -1.79405
   55 Dihedral       C4    C2    C8   H15        178.40342
   56 Dihedral       C4    C5    C6    C7          0.71606
   57 Dihedral       C4    C5    C6   O12        179.05277
   58 Dihedral       C5    C4    C2    C8          3.96490
   59 Dihedral       C5    C6    C7    C8          1.82416
   60 Dihedral       C5    C6    C7    N9       -177.08790
   61 Dihedral       C5    C6   O12   H16          0.58988
   62 Dihedral       C6    C5    C4   H13       -126.39872
   63 Dihedral       C6    C7    C8   H15        178.61917
   64 Dihedral       C6    C7    N9   O10       -108.92238
   65 Dihedral       C6    C7    N9   O11         71.93588
   66 Dihedral       C7    C6    C5   H14       -179.05827
   67 Dihedral       C7    C6   O12   H16        178.99845
   68 Dihedral       C8    C2    C4   H13        128.64972
   69 Dihedral       C8    C7    C6   O12       -176.71255
   70 Dihedral       C8    C7    N9   O10         72.09917
   71 Dihedral       C8    C7    N9   O11       -107.04258
   72 Dihedral       N9    C7    C6   O12          4.37539
   73 Dihedral       N9    C7    C8   H15         -2.48753
   74 Dihedral      O12    C6    C5   H14         -0.72157
   75 Dihedral      H13    C4    C5   H14         53.37980

 
+-----------------+
| Eigenvalue Data |
+-----------------+

Id       = 72576
iupac    = O=C1CC=C(C(=C1)N(=O)=O)O
mformula = C6H5N1O4
InChI    = InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h2-3,9H,1H2
smiles   = O=C1CC=C(C(=C1)N(=O)=O)O
esmiles  = O=C1CC=C(C(=C1)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory   = dft
xc       = b3lyp
basis    = 6-311++G(2d,2p)
charge   = 0
mult     = 1
solvation_type = COSMO

twirl webpage  = TwirlMol Link
image webpage  = GIF Image Link

          Eigevalue Spectra
                ----------   66.09 eV                                      
                ----------                                                 
                --- -- ---                                                 
                ----  ----                                                 
                ----  ----                                                 
                ----------                                                 
                -- -- -- -                                                 
                ----------                                                 
                --- -- ---                                                 
                -- -- -- -                                                 
                --- -- ---                                                 
                -- -- -- -                                                 
                -- -- -- -                                                 
                - - - - --                                                 
                8  - - - -                                                 
                - - - - --                                                 
                6  - - - -                                                 
                10 - - - -                                                 
                8  - - - -                                                 
                - - - - --                                                 
                -- -- -- -                                                 
                -- -- -- -                                                 
                6  - - - -                                                 
                7  - - - -                                                 
                7  - - - -                                                 
                9  - - - -                                                 
                6  - - - -                                                 
                6  - - - -                                                 
                12 - - - -                                                 
                12 - - - -                                                 
                12 - - - -                                                 
                12 - - - -                                                 
                7  - - - -                                                 
                ----------                                                 
                ---------- LUMO=  -3.27 eV                                 
HOMO=  -6.67 eV ++++++++++                                                 
                ++++  ++++                                                 
                + + + + ++                                                 
                6  + + + +                                                 
                ++++  ++++                                                 
                ++ ++ ++ +                                                 
                ++++++++++                                                 
                ++++  ++++                                                 
                ++++++++++                                                 
                ++++++++++                                                 
                                                                           
                ++++  ++++                                                 
                ++++++++++                                                 
                                                                           
      -34.82 eV ++++++++++                                                 



spin            eig      occ
----------------------------
restricted   -34.82     2.00
restricted   -30.19     2.00
restricted   -29.53     2.00
restricted   -29.18     2.00
restricted   -24.38     2.00
restricted   -22.30     2.00
restricted   -20.70     2.00
restricted   -19.84     2.00
restricted   -17.92     2.00
restricted   -16.99     2.00
restricted   -15.85     2.00
restricted   -15.70     2.00
restricted   -15.39     2.00
restricted   -15.24     2.00
restricted   -13.82     2.00
restricted   -13.05     2.00
restricted   -12.93     2.00
restricted   -12.89     2.00
restricted   -12.03     2.00
restricted   -11.69     2.00
restricted   -11.20     2.00
restricted   -10.79     2.00
restricted   -10.64     2.00
restricted    -9.97     2.00
restricted    -9.80     2.00
restricted    -9.62     2.00
restricted    -8.73     2.00
restricted    -7.76     2.00
restricted    -6.67     2.00
restricted    -3.27     0.00
restricted    -2.61     0.00
restricted    -0.30     0.00
restricted    -0.18     0.00
restricted     0.17     0.00
restricted     0.37     0.00
restricted     0.81     0.00
restricted     0.88     0.00
restricted     1.13     0.00
restricted     1.45     0.00
restricted     1.66     0.00
restricted     1.89     0.00
restricted     2.03     0.00
restricted     2.30     0.00
restricted     2.51     0.00
restricted     2.63     0.00
restricted     2.75     0.00
restricted     2.94     0.00
restricted     3.06     0.00
restricted     3.13     0.00
restricted     3.27     0.00
restricted     3.43     0.00
restricted     3.51     0.00
restricted     3.62     0.00
restricted     3.69     0.00
restricted     3.90     0.00
restricted     4.17     0.00
restricted     4.24     0.00
restricted     4.42     0.00
restricted     4.50     0.00
restricted     4.84     0.00
restricted     5.06     0.00
restricted     5.24     0.00
restricted     5.50     0.00
restricted     5.72     0.00
restricted     5.80     0.00
restricted     5.87     0.00
restricted     6.02     0.00
restricted     6.12     0.00
restricted     6.57     0.00
restricted     6.71     0.00
restricted     7.00     0.00
restricted     7.18     0.00
restricted     7.31     0.00
restricted     7.37     0.00
restricted     7.64     0.00
restricted     7.71     0.00
restricted     7.91     0.00
restricted     8.11     0.00
restricted     8.25     0.00
restricted     8.58     0.00
restricted     8.61     0.00
restricted     9.02     0.00
restricted     9.15     0.00
restricted     9.27     0.00
restricted     9.39     0.00
restricted     9.45     0.00
restricted     9.83     0.00
restricted     9.97     0.00
restricted    10.24     0.00
restricted    10.39     0.00
restricted    10.78     0.00
restricted    11.16     0.00
restricted    11.70     0.00
restricted    12.10     0.00
restricted    12.24     0.00
restricted    12.72     0.00
restricted    13.26     0.00
restricted    13.35     0.00
restricted    13.70     0.00
restricted    13.82     0.00
restricted    14.10     0.00
restricted    14.33     0.00
restricted    14.50     0.00
restricted    14.84     0.00
restricted    15.15     0.00
restricted    15.27     0.00
restricted    15.57     0.00
restricted    15.75     0.00
restricted    16.21     0.00
restricted    16.46     0.00
restricted    16.56     0.00
restricted    16.76     0.00
restricted    17.16     0.00
restricted    17.43     0.00
restricted    17.74     0.00
restricted    17.76     0.00
restricted    18.01     0.00
restricted    18.67     0.00
restricted    18.95     0.00
restricted    19.30     0.00
restricted    19.73     0.00
restricted    20.04     0.00
restricted    20.77     0.00
restricted    21.18     0.00
restricted    21.32     0.00
restricted    21.38     0.00
restricted    21.74     0.00
restricted    22.07     0.00
restricted    22.28     0.00
restricted    22.55     0.00
restricted    23.67     0.00
restricted    24.01     0.00
restricted    24.32     0.00
restricted    25.04     0.00
restricted    25.56     0.00
restricted    26.18     0.00
restricted    26.60     0.00
restricted    26.98     0.00
restricted    27.49     0.00
restricted    27.98     0.00
restricted    28.22     0.00
restricted    28.45     0.00
restricted    28.61     0.00
restricted    28.91     0.00
restricted    29.31     0.00
restricted    29.72     0.00
restricted    29.98     0.00
restricted    30.00     0.00
restricted    30.16     0.00
restricted    30.23     0.00
restricted    30.66     0.00
restricted    30.92     0.00
restricted    31.15     0.00
restricted    31.35     0.00
restricted    31.52     0.00
restricted    31.60     0.00
restricted    31.81     0.00
restricted    32.08     0.00
restricted    32.49     0.00
restricted    32.57     0.00
restricted    33.03     0.00
restricted    33.15     0.00
restricted    33.49     0.00
restricted    33.96     0.00
restricted    34.24     0.00
restricted    34.47     0.00
restricted    34.74     0.00
restricted    35.15     0.00
restricted    35.55     0.00
restricted    36.30     0.00
restricted    36.51     0.00
restricted    36.82     0.00
restricted    36.94     0.00
restricted    37.32     0.00
restricted    37.72     0.00
restricted    38.07     0.00
restricted    38.16     0.00
restricted    38.59     0.00
restricted    39.22     0.00
restricted    39.42     0.00
restricted    39.62     0.00
restricted    40.25     0.00
restricted    40.78     0.00
restricted    41.30     0.00
restricted    41.87     0.00
restricted    42.24     0.00
restricted    42.57     0.00
restricted    42.89     0.00
restricted    43.38     0.00
restricted    44.20     0.00
restricted    44.62     0.00
restricted    45.38     0.00
restricted    46.47     0.00
restricted    47.32     0.00
restricted    47.62     0.00
restricted    47.82     0.00
restricted    48.29     0.00
restricted    48.65     0.00
restricted    49.29     0.00
restricted    49.77     0.00
restricted    51.96     0.00
restricted    52.84     0.00
restricted    52.98     0.00
restricted    53.53     0.00
restricted    54.31     0.00
restricted    55.74     0.00
restricted    57.05     0.00
restricted    57.99     0.00
restricted    59.59     0.00
restricted    60.83     0.00
restricted    61.25     0.00
restricted    61.76     0.00
restricted    62.58     0.00
restricted    64.96     0.00
restricted    66.09     0.00

 
+----------------------------------------+
| Vibrational Density of States Analysis |
+----------------------------------------+

Total number of frequencies = 48
Total number of negative frequencies = 1
  - w_negative = -44.6 cm-1
Number of lowest frequencies = 10 (frequency threshold = 500 )
Exact dos norm = 42.000

Generating vibrational DOS
Generating model vibrational DOS to have a proper norm
10.00 40.99 10.00 42.00


50.00 40.95 9.95 42.00


100.00 40.64 9.64 42.00


Generating IR Spectra
Writing vibrational density of states (DOS) to vdos.dat
Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat

Writing IR spectra to irdos.dat
Temperature= 298.15 

zero-point correction to energy                 =   68.586 kcal/mol (  0.109298)
vibrational contribution to enthalpy correction =   72.310 kcal/mol (  0.115234)
vibrational contribution to Entropy             =   21.235 cal/mol-k

hindered rotor enthalpy correction              =    0.000 kcal/mol (  0.000000)
hindered rotor entropy correction               =    0.000 cal/mol-k





DOS sigma = 10.000000
  -       vibrational DOS enthalpy correction =   0.115236 kcal/mol (  72.312 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.116358 kcal/mol (  73.016 kcal/mol)
  -       vibrational DOS Entropy             =   0.000034 (  21.269 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000037 (  23.051 cal/mol-k)

  - original      gas Energy       =  -587.350092 (-368567.744 kcal/mol)

  - original      gas Enthalpy     =  -587.231083 (-368493.065 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -587.231081 (-368493.064 kcal/mol, delta=   0.001)
  - model     DOS gas Enthalpy     =  -587.229959 (-368492.360 kcal/mol, delta=   0.706)

  - original      gas Entropy      =     0.000147 (  92.289 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000147 (  92.324 cal/mol-k,delta=   0.035)
  - model     DOS gas Entropy      =     0.000150 (  94.105 cal/mol-k,delta=   1.816)

  - original       gas Free Energy =  -587.274933 (-368520.581 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -587.274947 (-368520.590 kcal/mol, delta=  -0.009)
  - model      DOS gas Free Energy =  -587.274671 (-368520.417 kcal/mol, delta=   0.164)

  - original       sol Free Energy =  -587.301884 (-368537.494 kcal/mol)
  - unadjusted DOS sol Free Energy =  -587.301899 (-368537.503 kcal/mol)
  - model      DOS sol Free Energy =  -587.301623 (-368537.330 kcal/mol)

DOS sigma = 50.000000
  -       vibrational DOS enthalpy correction =   0.115250 kcal/mol (  72.320 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.116428 kcal/mol (  73.060 kcal/mol)
  -       vibrational DOS Entropy             =   0.000035 (  22.075 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000038 (  24.025 cal/mol-k)

  - original      gas Energy       =  -587.350092 (-368567.744 kcal/mol)

  - original      gas Enthalpy     =  -587.231083 (-368493.065 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -587.231067 (-368493.055 kcal/mol, delta=   0.010)
  - model     DOS gas Enthalpy     =  -587.229889 (-368492.316 kcal/mol, delta=   0.749)

  - original      gas Entropy      =     0.000147 (  92.289 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000148 (  93.130 cal/mol-k,delta=   0.841)
  - model     DOS gas Entropy      =     0.000152 (  95.079 cal/mol-k,delta=   2.790)

  - original       gas Free Energy =  -587.274933 (-368520.581 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -587.275316 (-368520.822 kcal/mol, delta=  -0.240)
  - model      DOS gas Free Energy =  -587.275064 (-368520.664 kcal/mol, delta=  -0.083)

  - original       sol Free Energy =  -587.301884 (-368537.494 kcal/mol)
  - unadjusted DOS sol Free Energy =  -587.302268 (-368537.734 kcal/mol)
  - model      DOS sol Free Energy =  -587.302016 (-368537.576 kcal/mol)

DOS sigma = 100.000000
  -       vibrational DOS enthalpy correction =   0.115146 kcal/mol (  72.255 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.116688 kcal/mol (  73.223 kcal/mol)
  -       vibrational DOS Entropy             =   0.000035 (  22.189 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000039 (  24.767 cal/mol-k)

  - original      gas Energy       =  -587.350092 (-368567.744 kcal/mol)

  - original      gas Enthalpy     =  -587.231083 (-368493.065 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -587.231171 (-368493.120 kcal/mol, delta=  -0.055)
  - model     DOS gas Enthalpy     =  -587.229628 (-368492.152 kcal/mol, delta=   0.913)

  - original      gas Entropy      =     0.000147 (  92.289 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000149 (  93.243 cal/mol-k,delta=   0.954)
  - model     DOS gas Entropy      =     0.000153 (  95.821 cal/mol-k,delta=   3.532)

  - original       gas Free Energy =  -587.274933 (-368520.581 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -587.275474 (-368520.921 kcal/mol, delta=  -0.340)
  - model      DOS gas Free Energy =  -587.275156 (-368520.721 kcal/mol, delta=  -0.140)

  - original       sol Free Energy =  -587.301884 (-368537.494 kcal/mol)
  - unadjusted DOS sol Free Energy =  -587.302426 (-368537.833 kcal/mol)
  - model      DOS sol Free Energy =  -587.302108 (-368537.634 kcal/mol)



Normal Mode    Frequency (cm-1)     IR Intensity (arbitrary)
-----------    ----------------     ------------------------
          1             -44.590                        0.508
          2              -0.000                        0.437
          3               0.000                        0.062
          4               0.000                        0.274
          5               0.000                        0.507
          6               0.000                        0.290
          7               0.000                        0.307
          8              84.450                        0.720
          9             123.470                        0.574
         10             182.530                        0.798
         11             232.270                        1.387
         12             281.450                        2.788
         13             306.550                        2.369
         14             323.590                       18.254
         15             402.020                        1.738
         16             458.570                        3.068
         17             468.480                        1.726
         18             509.160                        5.127
         19             566.980                        0.674
         20             633.910                        1.077
         21             707.840                        0.123
         22             742.020                        2.634
         23             771.000                        8.209
         24             790.920                        5.392
         25             812.510                       13.881
         26             875.250                        5.030
         27             880.620                        2.329
         28             948.480                        0.804
         29            1024.690                        6.633
         30            1077.140                        0.192
         31            1182.950                       46.007
         32            1205.830                        1.922
         33            1228.730                       12.672
         34            1268.400                        0.976
         35            1334.650                       31.861
         36            1342.700                        8.510
         37            1410.600                       29.476
         38            1424.190                        4.940
         39            1460.410                        3.179
         40            1599.490                       94.056
         41            1630.630                       39.673
         42            1708.530                       32.609
         43            1736.100                       54.835
         44            3023.820                        7.216
         45            3042.420                        1.763
         46            3162.260                        2.672
         47            3212.480                        2.918
         48            3821.250                       16.800


No Hindered Rotor Data


+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+

Reactions Containing INCHIKEY = SBXKONJEUHDBSX-UHFFFAOYSA-N

Reactionid    Erxn(gas)    Hrxn(gas)    Grxn(gas)   delta_Solv     Grxn(aq) ReactionType             Reaction


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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.