Copyright Arrows Logo 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.



The id(s) for emsiles = O=N(=O)c1[c]cc[c]c1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 59958 
Use id=% instead of esmiles to print other entries.

mformula     = C6H3N1O2
iupac        = nitrobenzene
PubChem      = 7416
PubChem LCSS = 7416
cas          = 98-95-3
kegg         = C06813
synonyms     = NITROBENZENE; 98-95-3; Nitrobenzol; Benzene, nitro-; Oil of mirbane; Mirbane oil; Essence of mirbane; nitro-Benzene; Nitrobenzeen; Oil of myrbane; Nitrobenzen; Mononitrobenzene; Essence of Myrbane; RCRA waste number U169; p-Nitrobenzene; 1-nitrobenzene; Nitrobenzeen [Dutch]; Nitrobenzen [Polish]; Caswell No. 600; UNII-E57JCN6SSY; NCI-C60082; NSC 9573; CCRIS 2841; HSDB 104; BENZENE,NITRO; CHEBI:27798; BENZENE-NO2; EINECS 202-716-0; UN1662; E57JCN6SSY; RCRA waste no. U169; EPA Pesticide Chemical Code 056501; 2-nitrobenzene; AI3-01239; MFCD00007043; NCGC00091398-02; DSSTox_CID_964; DSSTox_RID_75892; DSSTox_GSID_20964; Nitrobenzene, 99%, extra pure; Nitrobenzene, 99+%, ACS reagent; Nitrobenzene, 99.5%, for analysis; CAS-98-95-3; Poly(nitrobenzene); NBZ; Benzene, nitro-, homopolymer; nitro benzene; p-Nitrophenyl; 3-nitrobenzene; 4-nitrobenzene; benzene, nitro; mono nitro benzene; nitrocyclohexatriene; Nitrobenzol, liquid; Pnp, p-nitrophenol; Nitrobenzeen(DUTCH); p-Nitrophenyl radical; Nitrobenzen(POLISH); Oxohydroxyphenylaminium; PhNO2; MYRBANE OIL; WLN: WNR; Nitrobenzol, liquid(DOT); bmse000676; Epitope ID:117707; EC 202-716-0; SCHEMBL20411; ghl.PD_Mitscher_leg0.646; KSC175O1B; BIDD:ER0702; CHEMBL15750; Nitrobenzene, LR, >=99%; DTXSID3020964; SCHEMBL11481750; Nitrobenzene, analytical standard; TIMTEC-BB SBB040911; NSC9573; LABOTEST-BB LTBB002583; ZINC896426; KS-00000X5N; Nitrobenzene [UN1662] [Poison]; NSC-9573; AKOS BBS-00004396; Tox21_111127; Tox21_201750; Tox21_300508; BDBM50352162; Nitrobenzene [UN1662]  [Poison]; Nitrobenzene, ReagentPlus(R), 99%; SBB040911; STL282724; AKOS000120124; AS01461; LS-2052; MCULE-5706199116; Nitrobenzene 10 microg/mL in Methanol; UN 1662; Nitrobenzene 100 microg/mL in Methanol; Nitrobenzene, ACS reagent, >=99.0%; NCGC00091398-01; NCGC00091398-03; NCGC00091398-04; NCGC00254526-01; NCGC00259299-01; 26969-40-4; SC-75249; Nitrobenzene, p.a., ACS reagent, 99.0%; Nitrobenzene, SAJ first grade, >=99.0%; FT-0613200; FT-0619248; FT-0622346; Hydroxy(phenyl)azane oxide (ACD/Name 4.0); N0758; Nitrobenzene, JIS special grade, >=99.5%; ST50214514; X6785; 6343-EP2272832A1; 6343-EP2275404A1; 6343-EP2275407A1; 6343-EP2277622A1; 6343-EP2279750A1; 6343-EP2284165A1; 6343-EP2284174A1; 6343-EP2289896A1; 6343-EP2289965A1; 6343-EP2295503A1; 6343-EP2298756A1; 6343-EP2301918A1; 6343-EP2301924A1; 6343-EP2308833A2; 6343-EP2308926A1; 6343-EP2311808A1; 6343-EP2311811A1; 6343-EP2311812A1; 6343-EP2311817A1; 6343-EP2311829A1; 6343-EP2314590A1; 6343-EP2316835A1; C06813; Nitrobenzene, PESTANAL(R), analytical standard; 112250-EP2284166A1; 112250-EP2298749A1; 170422-EP2272972A1; 170422-EP2272973A1; 170422-EP2275413A1; 170422-EP2277872A1; 170422-EP2287156A1; 177911-EP2277870A1; A845934; Q407290; F0001-2324

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     = 59958

NWOutput = Link to NWChem Output (download)

Datafiles:
homo-restricted.cube-137417-2021-2-11-0:37:55 (download)
lumo-restricted.cube-137417-2021-2-11-0:37:55 (download)
cosmo.xyz-137417-2021-2-11-0:37:55 (download)
mo_orbital_nwchemarrows-we17661.out-926185-2021-4-11-15:37:1 (download)

image_resset: api/image_reset/59958

Calculation performed by Eric Bylaska - we24365
Numbers of cpus used for calculation = 4
Calculation walltime = 32900.600000 seconds (0 days 9 hours 8 minutes 20 seconds)


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

Id       = 59958 
iupac    = nitrobenzene
mformula = C6H3N1O2
inchi    = InChI=1S/C6H3NO2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H
inchikey = DRSFWXJZVBQUBA-UHFFFAOYSA-N
esmiles  = O=N(=O)c1[c]cc[c]c1 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           =    -435.480703 Hartrees
enthalpy correct.=       0.081803 Hartrees
entropy          =         84.776 cal/mol-K
solvation energy =         -8.143 kcal/mol  solvation_type = COSMO
Sitkoff cavity dispersion          =          2.227 kcal/mol
Honig cavity dispersion            =          6.833 kcal/mol
ASA solvent accesible surface area =        273.309 Angstrom2
ASA solvent accesible volume       =        264.955 Angstrom3



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

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


  Number of Atoms = 12
 
  Units are Angstrom for bonds and degrees for angles

      Type          I     J     K     L     M      Value
      ----------- ----- ----- ----- ----- ----- ----------
    1 Stretch        O1    N2                      1.22447
    2 Stretch        N2    O3                      1.21893
    3 Stretch        N2    C4                      1.48116
    4 Stretch        C4    C5                      1.34646
    5 Stretch        C4    C9                      1.45786
    6 Stretch        C5    C6                      1.33483
    7 Stretch        C6    C7                      1.48693
    8 Stretch        C6   H10                      1.08044
    9 Stretch        C7    C8                      1.33486
   10 Stretch        C7   H11                      1.07882
   11 Stretch        C8    C9                      1.33223
   12 Stretch        C9   H12                      1.08311
   13 Bend           O1    N2    O3              125.31962
   14 Bend           O1    N2    C4              118.04297
   15 Bend           O3    N2    C4              116.63741
   16 Bend           N2    C4    C5              125.63749
   17 Bend           N2    C4    C9              115.32488
   18 Bend           C5    C4    C9              119.03763
   19 Bend           C4    C5    C6              122.90850
   20 Bend           C5    C6    C7              118.97744
   21 Bend           C5    C6   H10              127.37338
   22 Bend           C7    C6   H10              113.64918
   23 Bend           C6    C7    C8              115.84177
   24 Bend           C6    C7   H11              115.22487
   25 Bend           C8    C7   H11              128.93335
   26 Bend           C7    C8    C9              126.26284
   27 Bend           C4    C9    C8              116.97181
   28 Bend           C4    C9   H12              113.09174
   29 Bend           C8    C9   H12              129.93643
   30 Dihedral       O1    N2    C4    C5        179.30037
   31 Dihedral       O1    N2    C4    C9         -0.71110
   32 Dihedral       N2    C4    C5    C6       -179.99548
   33 Dihedral       N2    C4    C9    C8       -179.97695
   34 Dihedral       N2    C4    C9   H12          0.06966
   35 Dihedral       O3    N2    C4    C5         -0.70741
   36 Dihedral       O3    N2    C4    C9        179.28112
   37 Dihedral       C4    C5    C6    C7         -0.03685
   38 Dihedral       C4    C5    C6   H10        179.96244
   39 Dihedral       C4    C9    C8    C7         -0.01988
   40 Dihedral       C5    C4    C9    C8          0.01239
   41 Dihedral       C5    C4    C9   H12       -179.94100
   42 Dihedral       C5    C6    C7    C8          0.02866
   43 Dihedral       C5    C6    C7   H11       -179.98382
   44 Dihedral       C6    C5    C4    C9          0.01638
   45 Dihedral       C6    C7    C8    C9         -0.00001
   46 Dihedral       C7    C8    C9   H12        179.92420
   47 Dihedral       C8    C7    C6   H10       -179.97072
   48 Dihedral       C9    C8    C7   H11       -179.98549
   49 Dihedral      H10    C6    C7   H11          0.01680

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

Id       = 59958
iupac    = nitrobenzene
mformula = C6H3N1O2
InChI    = InChI=1S/C6H3NO2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H
smiles   = O=N(=O)c1[c]cc[c]c1
esmiles  = O=N(=O)c1[c]cc[c]c1 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
                ----------   67.52 eV                                      
                                                                           
                ----------                                                 
                ----------                                                 
                ----------                                                 
                ----------                                                 
                --- -- ---                                                 
                ----------                                                 
                ----  ----                                                 
                --- -- ---                                                 
                ----------                                                 
                --- -- ---                                                 
                ----  ----                                                 
                6  - - - -                                                 
                --- -- ---                                                 
                7  - - - -                                                 
                6  - - - -                                                 
                - - - - --                                                 
                6  - - - -                                                 
                - - - - --                                                 
                -- -- -- -                                                 
                ----  ----                                                 
                - - - - --                                                 
                - - - - --                                                 
                8  - - - -                                                 
                6  - - - -                                                 
                9  - - - -                                                 
                - - - - --                                                 
                7  - - - -                                                 
                8  - - - -                                                 
                9  - - - -                                                 
                13 - - - -                                                 
                7  - - - -                                                 
                ----  ----                                                 
                ----------                                                 
                ---------- LUMO=  -4.45 eV                                 
HOMO=  -6.80 eV +++ ++ +++                                                 
                +++ ++ +++                                                 
                +++ ++ +++                                                 
                ++++  ++++                                                 
                ++ ++ ++ +                                                 
                ++++++++++                                                 
                ++++++++++                                                 
                ++++  ++++                                                 
                ++++++++++                                                 
                                                                           
                                                                           
                ++++++++++                                                 
                                                                           
      -34.61 eV ++++++++++                                                 



spin            eig      occ
----------------------------
restricted   -34.61     2.00
restricted   -29.92     2.00
restricted   -24.82     2.00
restricted   -22.57     2.00
restricted   -21.32     2.00
restricted   -19.81     2.00
restricted   -17.46     2.00
restricted   -16.87     2.00
restricted   -15.60     2.00
restricted   -15.49     2.00
restricted   -15.13     2.00
restricted   -13.81     2.00
restricted   -13.68     2.00
restricted   -12.40     2.00
restricted   -11.59     2.00
restricted   -11.20     2.00
restricted    -9.73     2.00
restricted    -9.64     2.00
restricted    -9.23     2.00
restricted    -8.33     2.00
restricted    -7.88     2.00
restricted    -6.80     2.00
restricted    -4.45     0.00
restricted    -3.46     0.00
restricted    -1.27     0.00
restricted    -0.32     0.00
restricted    -0.08     0.00
restricted     0.37     0.00
restricted     0.67     0.00
restricted     1.13     0.00
restricted     1.43     0.00
restricted     1.60     0.00
restricted     1.64     0.00
restricted     2.30     0.00
restricted     2.32     0.00
restricted     2.56     0.00
restricted     2.72     0.00
restricted     2.90     0.00
restricted     3.17     0.00
restricted     3.36     0.00
restricted     3.37     0.00
restricted     3.54     0.00
restricted     3.59     0.00
restricted     3.74     0.00
restricted     3.74     0.00
restricted     3.92     0.00
restricted     4.01     0.00
restricted     4.27     0.00
restricted     4.76     0.00
restricted     4.85     0.00
restricted     5.02     0.00
restricted     5.14     0.00
restricted     5.19     0.00
restricted     5.30     0.00
restricted     5.53     0.00
restricted     6.17     0.00
restricted     6.25     0.00
restricted     6.59     0.00
restricted     6.99     0.00
restricted     7.13     0.00
restricted     7.47     0.00
restricted     7.73     0.00
restricted     7.76     0.00
restricted     8.13     0.00
restricted     8.18     0.00
restricted     8.41     0.00
restricted     8.48     0.00
restricted     9.09     0.00
restricted     9.56     0.00
restricted     9.60     0.00
restricted    10.39     0.00
restricted    11.27     0.00
restricted    11.49     0.00
restricted    11.64     0.00
restricted    11.91     0.00
restricted    12.70     0.00
restricted    12.75     0.00
restricted    12.88     0.00
restricted    13.00     0.00
restricted    13.68     0.00
restricted    13.83     0.00
restricted    14.01     0.00
restricted    14.17     0.00
restricted    14.31     0.00
restricted    14.63     0.00
restricted    15.38     0.00
restricted    15.89     0.00
restricted    15.94     0.00
restricted    16.04     0.00
restricted    16.29     0.00
restricted    16.74     0.00
restricted    16.76     0.00
restricted    17.29     0.00
restricted    17.57     0.00
restricted    17.77     0.00
restricted    17.81     0.00
restricted    18.36     0.00
restricted    18.41     0.00
restricted    19.33     0.00
restricted    19.94     0.00
restricted    20.32     0.00
restricted    20.32     0.00
restricted    20.53     0.00
restricted    20.91     0.00
restricted    21.76     0.00
restricted    21.78     0.00
restricted    22.18     0.00
restricted    22.51     0.00
restricted    22.80     0.00
restricted    24.63     0.00
restricted    25.09     0.00
restricted    25.63     0.00
restricted    25.65     0.00
restricted    26.76     0.00
restricted    27.22     0.00
restricted    27.25     0.00
restricted    28.14     0.00
restricted    28.45     0.00
restricted    28.56     0.00
restricted    29.20     0.00
restricted    29.43     0.00
restricted    29.90     0.00
restricted    30.32     0.00
restricted    30.51     0.00
restricted    31.02     0.00
restricted    31.12     0.00
restricted    31.15     0.00
restricted    31.43     0.00
restricted    32.27     0.00
restricted    32.60     0.00
restricted    33.55     0.00
restricted    33.83     0.00
restricted    34.16     0.00
restricted    34.18     0.00
restricted    34.64     0.00
restricted    34.91     0.00
restricted    35.53     0.00
restricted    35.54     0.00
restricted    35.98     0.00
restricted    36.19     0.00
restricted    37.08     0.00
restricted    37.20     0.00
restricted    37.21     0.00
restricted    37.65     0.00
restricted    37.76     0.00
restricted    38.35     0.00
restricted    39.94     0.00
restricted    39.96     0.00
restricted    40.40     0.00
restricted    40.56     0.00
restricted    40.68     0.00
restricted    41.41     0.00
restricted    42.51     0.00
restricted    43.12     0.00
restricted    43.70     0.00
restricted    45.37     0.00
restricted    45.43     0.00
restricted    45.99     0.00
restricted    47.77     0.00
restricted    48.78     0.00
restricted    49.11     0.00
restricted    50.20     0.00
restricted    51.14     0.00
restricted    52.67     0.00
restricted    54.35     0.00
restricted    55.03     0.00
restricted    55.95     0.00
restricted    56.81     0.00
restricted    59.44     0.00
restricted    61.01     0.00
restricted    63.73     0.00
restricted    67.52     0.00

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

Total number of frequencies = 36
Total number of negative frequencies = 0
Number of lowest frequencies = 7 (frequency threshold = 500 )
Exact dos norm = 30.000

Generating vibrational DOS
Generating model vibrational DOS to have a proper norm
10.00 30.01 7.00 30.00


50.00 29.90 6.90 30.00


100.00 29.63 6.63 30.00


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                 =   46.205 kcal/mol (  0.073632)
vibrational contribution to enthalpy correction =   48.963 kcal/mol (  0.078028)
vibrational contribution to Entropy             =   16.096 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 =   0.078030 kcal/mol (  48.965 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.078014 kcal/mol (  48.954 kcal/mol)
  -       vibrational DOS Entropy             =   0.000026 (  16.134 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000026 (  16.107 cal/mol-k)

  - original      gas Energy       =  -435.480703 (-273268.265 kcal/mol)

  - original      gas Enthalpy     =  -435.398900 (-273216.933 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -435.398899 (-273216.932 kcal/mol, delta=   0.001)
  - model     DOS gas Enthalpy     =  -435.398915 (-273216.942 kcal/mol, delta=  -0.009)

  - original      gas Entropy      =     0.000135 (  84.776 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000135 (  84.814 cal/mol-k,delta=   0.038)
  - model     DOS gas Entropy      =     0.000135 (  84.788 cal/mol-k,delta=   0.012)

  - original       gas Free Energy =  -435.439180 (-273242.209 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -435.439196 (-273242.219 kcal/mol, delta=  -0.010)
  - model      DOS gas Free Energy =  -435.439200 (-273242.221 kcal/mol, delta=  -0.013)

  - original       sol Free Energy =  -435.452158 (-273250.352 kcal/mol)
  - unadjusted DOS sol Free Energy =  -435.452174 (-273250.362 kcal/mol)
  - model      DOS sol Free Energy =  -435.452178 (-273250.365 kcal/mol)

DOS sigma = 50.000000
  -       vibrational DOS enthalpy correction =   0.077991 kcal/mol (  48.940 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.078107 kcal/mol (  49.013 kcal/mol)
  -       vibrational DOS Entropy             =   0.000026 (  16.618 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000027 (  16.812 cal/mol-k)

  - original      gas Energy       =  -435.480703 (-273268.265 kcal/mol)

  - original      gas Enthalpy     =  -435.398900 (-273216.933 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -435.398937 (-273216.956 kcal/mol, delta=  -0.023)
  - model     DOS gas Enthalpy     =  -435.398822 (-273216.884 kcal/mol, delta=   0.049)

  - original      gas Entropy      =     0.000135 (  84.776 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000136 (  85.298 cal/mol-k,delta=   0.522)
  - model     DOS gas Entropy      =     0.000136 (  85.492 cal/mol-k,delta=   0.716)

  - original       gas Free Energy =  -435.439180 (-273242.209 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -435.439465 (-273242.388 kcal/mol, delta=  -0.179)
  - model      DOS gas Free Energy =  -435.439442 (-273242.373 kcal/mol, delta=  -0.164)

  - original       sol Free Energy =  -435.452158 (-273250.352 kcal/mol)
  - unadjusted DOS sol Free Energy =  -435.452443 (-273250.531 kcal/mol)
  - model      DOS sol Free Energy =  -435.452419 (-273250.516 kcal/mol)

DOS sigma = 100.000000
  -       vibrational DOS enthalpy correction =   0.077872 kcal/mol (  48.865 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.078301 kcal/mol (  49.135 kcal/mol)
  -       vibrational DOS Entropy             =   0.000025 (  15.944 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000027 (  16.633 cal/mol-k)

  - original      gas Energy       =  -435.480703 (-273268.265 kcal/mol)

  - original      gas Enthalpy     =  -435.398900 (-273216.933 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -435.399057 (-273217.031 kcal/mol, delta=  -0.098)
  - model     DOS gas Enthalpy     =  -435.398628 (-273216.762 kcal/mol, delta=   0.171)

  - original      gas Entropy      =     0.000135 (  84.776 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000135 (  84.624 cal/mol-k,delta=  -0.152)
  - model     DOS gas Entropy      =     0.000136 (  85.313 cal/mol-k,delta=   0.537)

  - original       gas Free Energy =  -435.439180 (-273242.209 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -435.439265 (-273242.262 kcal/mol, delta=  -0.053)
  - model      DOS gas Free Energy =  -435.439163 (-273242.198 kcal/mol, delta=   0.011)

  - original       sol Free Energy =  -435.452158 (-273250.352 kcal/mol)
  - unadjusted DOS sol Free Energy =  -435.452242 (-273250.405 kcal/mol)
  - model      DOS sol Free Energy =  -435.452140 (-273250.341 kcal/mol)



Normal Mode    Frequency (cm-1)     IR Intensity (arbitrary)
-----------    ----------------     ------------------------
          1              -0.000                        0.783
          2               0.000                        0.023
          3               0.000                        0.195
          4               0.000                        0.208
          5               0.000                        0.044
          6               0.000                        0.102
          7              65.660                        0.069
          8             125.420                        0.721
          9             244.410                        0.775
         10             337.560                        1.968
         11             385.770                        0.701
         12             459.830                        4.795
         13             473.290                        7.619
         14             517.850                        2.619
         15             602.990                        1.950
         16             613.910                       10.437
         17             693.560                       69.334
         18             753.050                       29.471
         19             761.090                       13.963
         20             817.700                        4.292
         21             838.050                        3.945
         22             865.160                        6.289
         23             895.740                        3.648
         24            1033.950                       10.651
         25            1071.430                        8.430
         26            1128.920                       11.883
         27            1210.440                        0.854
         28            1323.510                       25.903
         29            1350.670                       57.826
         30            1396.730                        6.380
         31            1472.600                        0.065
         32            1577.330                       52.468
         33            1714.230                        1.524
         34            3177.370                       15.068
         35            3198.810                        0.073
         36            3229.170                        4.925


No Hindered Rotor Data


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

Reactions Containing INCHIKEY = DRSFWXJZVBQUBA-UHFFFAOYSA-N

Reactionid    Erxn(gas)    Hrxn(gas)    Grxn(gas)   delta_Solv     Grxn(aq) ReactionType             Reaction
     18586      245.879      242.098      239.777      -59.055      180.722 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]cc[c]c1 + S ^{-2}"
      7284      232.687      229.076      218.999      -80.397      138.603 AB + C --> AC + B        "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
      6769      232.212      228.596      218.464      -79.976      138.488 AB + C --> AC + B        "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
      6367      249.766      248.893      246.810      -97.668      149.142 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"


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.