3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = [CH2]Oc1ccc(cc1O)N(=O)=O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 67296
Use id=% instead of esmiles to print other entries.
mformula = C7H6N1O4
iupac = 2-methoxy-5-nitrophenol anion
PubChem = 69471
PubChem LCSS = 69471
cas = 636-93-1
kegg = C17385
synonyms = 2-Methoxy-5-nitrophenol; 636-93-1; 5-Nitroguaiacol; Phenol, 2-methoxy-5-nitro-; 2-methoxy-5-nitro-phenol; 3-Hydroxy-4-methoxynitrobenzene; UNII-E5T11I2JUB; MFCD00015561; E5T11I2JUB; 2-Methoxy-5-nitrophenol, 98%; EINECS 211-269-0; 2-hydroxy-4-nitroanisole; ACMC-1B3LW; 2-methoxy-5-nitro phenol; 2-Methyloxy-5-nitrophenol; NITROGUAIACOL(5-); Cambridge id 5108253; SCHEMBL443353; ghl.PD_Mitscher_leg0.1131; DTXSID1047021; CHEBI:81049; ZINC295034; ALBB-025040; CS-B1762; 2-Hydroxy-1-methoxy-4-nitrobenzene; 3-Hydroxy-4-methoxy-1-nitrobenzene; ANW-34704; SBB063219; STL411904; AKOS000121448; AS00160; MCULE-7342100153; PS-4080; VZ24857; AC-10141; BP-21455; I233; SY017638; AB0013563; DB-021281; AM20050145; FT-0620707; N0498; ST45027653; C17385; 636M931; A868062; AE-641/00127024; W-104886; Q27155007; L8Q
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 = 67296
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-477585-2021-12-2-22:38:33 (download)
lumo-restricted.cube-477585-2021-12-2-22:38:33 (download)
cosmo.xyz-477585-2021-12-2-22:38:33 (download)
mo_orbital_tifany-146810.out00-854571-2022-2-9-21:31:10 (download)
image_resset: api/image_reset/67296
Calculation performed by Eric Bylaska - arrow2.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 39059.000000 seconds (0 days 10 hours 50 minutes 59 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 67296
iupac = 2-methoxy-5-nitrophenol anion
mformula = C7H6N1O4
inchi = InChI=1S/C7H6NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H2
inchikey = DPQMZYSQABLSJZ-UHFFFAOYSA-N
esmiles = [CH2]Oc1ccc(cc1O)N(=O)=O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -625.391275 Hartrees
enthalpy correct.= 0.136599 Hartrees
entropy = 99.340 cal/mol-K
solvation energy = -58.162 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.528 kcal/mol
Honig cavity dispersion = 8.342 kcal/mol
ASA solvent accesible surface area = 333.677 Angstrom2
ASA solvent accesible volume = 317.799 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 18
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 H2 1.09440
2 Stretch C1 H3 1.08962
3 Stretch C1 O4 1.40567
4 Stretch O4 C5 1.30206
5 Stretch C5 C6 1.41286
6 Stretch C5 C13 1.42151
7 Stretch C6 C7 1.37519
8 Stretch C6 H15 1.07978
9 Stretch C7 C8 1.39496
10 Stretch C7 H16 1.08070
11 Stretch C8 N9 1.40393
12 Stretch C8 C12 1.41172
13 Stretch N9 O10 1.24127
14 Stretch N9 O11 1.24301
15 Stretch C12 C13 1.36674
16 Stretch C12 H17 1.08279
17 Stretch C13 O14 1.36678
18 Stretch O14 H18 0.95859
19 Bend H2 C1 H3 112.02893
20 Bend H2 C1 O4 111.39895
21 Bend H3 C1 O4 105.55429
22 Bend C1 O4 C5 122.88892
23 Bend O4 C5 C6 124.33000
24 Bend O4 C5 C13 117.61806
25 Bend C6 C5 C13 118.05088
26 Bend C5 C6 C7 121.00524
27 Bend C5 C6 H15 118.28146
28 Bend C7 C6 H15 120.67779
29 Bend C6 C7 C8 120.17272
30 Bend C6 C7 H16 121.23703
31 Bend C8 C7 H16 118.58906
32 Bend C7 C8 N9 120.49900
33 Bend C7 C8 C12 119.77910
34 Bend N9 C8 C12 119.72009
35 Bend C8 N9 O10 119.31513
36 Bend C8 N9 O11 118.52184
37 Bend O10 N9 O11 122.16291
38 Bend C8 C12 C13 120.13371
39 Bend C8 C12 H17 118.67992
40 Bend C13 C12 H17 121.18621
41 Bend C5 C13 C12 120.83368
42 Bend C5 C13 O14 116.74140
43 Bend C12 C13 O14 122.42037
44 Bend C13 O14 H18 107.22589
45 Dihedral C1 O4 C5 C6 -1.89750
46 Dihedral C1 O4 C5 C13 177.72088
47 Dihedral H2 C1 O4 C5 42.87136
48 Dihedral H3 C1 O4 C5 164.69029
49 Dihedral O4 C5 C6 C7 -179.42365
50 Dihedral O4 C5 C6 H15 2.72922
51 Dihedral O4 C5 C13 C12 178.66212
52 Dihedral O4 C5 C13 O14 -0.57998
53 Dihedral C5 C6 C7 C8 0.45945
54 Dihedral C5 C6 C7 H16 -179.13826
55 Dihedral C5 C13 C12 C8 1.00224
56 Dihedral C5 C13 C12 H17 -178.84529
57 Dihedral C5 C13 O14 H18 -178.87852
58 Dihedral C6 C5 C13 C12 -1.69497
59 Dihedral C6 C5 C13 O14 179.06293
60 Dihedral C6 C7 C8 N9 179.30549
61 Dihedral C6 C7 C8 C12 -1.18590
62 Dihedral C7 C6 C5 C13 0.95949
63 Dihedral C7 C8 N9 O10 -1.06030
64 Dihedral C7 C8 N9 O11 178.81472
65 Dihedral C7 C8 C12 C13 0.45288
66 Dihedral C7 C8 C12 H17 -179.69580
67 Dihedral C8 C7 C6 H15 178.25503
68 Dihedral C8 C12 C13 O14 -179.79957
69 Dihedral N9 C8 C7 H16 -1.08624
70 Dihedral N9 C8 C12 C13 179.96534
71 Dihedral N9 C8 C12 H17 -0.18334
72 Dihedral O10 N9 C8 C12 179.43081
73 Dihedral O11 N9 C8 C12 -0.69417
74 Dihedral C12 C8 C7 H16 178.42236
75 Dihedral C12 C13 O14 H18 1.89241
76 Dihedral C13 C5 C6 H15 -176.88764
77 Dihedral O14 C13 C12 H17 0.35290
78 Dihedral H15 C6 C7 H16 -1.34268
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 67296
iupac = 2-methoxy-5-nitrophenol anion
mformula = C7H6N1O4
InChI = InChI=1S/C7H6NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H2
smiles = [CH2]Oc1ccc(cc1O)N(=O)=O
esmiles = [CH2]Oc1ccc(cc1O)N(=O)=O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.75 eV
----------
---- ----
--- -- ---
---- ----
----------
--- -- ---
--- -- ---
--- -- ---
--- -- ---
---- ----
- - - - --
-- -- -- -
6 - - - -
7 - - - -
8 - - - -
6 - - - -
8 - - - -
9 - - - -
8 - - - -
-- -- -- -
6 - - - -
7 - - - -
6 - - - -
10 - - - -
9 - - - -
7 - - - -
8 - - - -
8 - - - -
13 - - - -
12 - - - -
14 - - - -
11 - - - -
---- ----
---------- LUMO= -2.47 eV
HOMO= -4.41 eV ++++++++++
++++ ++++
+ + + + ++
++ ++ ++ +
++ ++ ++ +
6 + + + +
++++++++++
++++ ++++
++++ ++++
++++++++++
+++ ++ +++
-33.99 eV ++++++++++
spin eig occ ---------------------------- restricted -33.99 2.00 restricted -30.82 2.00 restricted -29.91 2.00 restricted -29.10 2.00 restricted -24.68 2.00 restricted -22.56 2.00 restricted -21.35 2.00 restricted -20.35 2.00 restricted -18.43 2.00 restricted -17.86 2.00 restricted -16.32 2.00 restricted -15.91 2.00 restricted -15.17 2.00 restricted -14.88 2.00 restricted -14.54 2.00 restricted -14.31 2.00 restricted -13.87 2.00 restricted -12.92 2.00 restricted -12.53 2.00 restricted -12.27 2.00 restricted -11.63 2.00 restricted -11.33 2.00 restricted -11.06 2.00 restricted -10.43 2.00 restricted -9.94 2.00 restricted -9.23 2.00 restricted -9.07 2.00 restricted -8.98 2.00 restricted -8.37 2.00 restricted -7.42 2.00 restricted -6.79 2.00 restricted -4.41 2.00 restricted -2.47 0.00 restricted -0.19 0.00 restricted 0.06 0.00 restricted 0.37 0.00 restricted 0.47 0.00 restricted 0.69 0.00 restricted 1.02 0.00 restricted 1.11 0.00 restricted 1.29 0.00 restricted 1.41 0.00 restricted 1.84 0.00 restricted 2.12 0.00 restricted 2.16 0.00 restricted 2.28 0.00 restricted 2.65 0.00 restricted 2.95 0.00 restricted 3.11 0.00 restricted 3.19 0.00 restricted 3.30 0.00 restricted 3.32 0.00 restricted 3.59 0.00 restricted 3.75 0.00 restricted 3.85 0.00 restricted 3.88 0.00 restricted 4.06 0.00 restricted 4.20 0.00 restricted 4.31 0.00 restricted 4.39 0.00 restricted 4.55 0.00 restricted 4.78 0.00 restricted 4.89 0.00 restricted 4.92 0.00 restricted 5.18 0.00 restricted 5.30 0.00 restricted 5.39 0.00 restricted 5.76 0.00 restricted 5.83 0.00 restricted 6.15 0.00 restricted 6.26 0.00 restricted 6.42 0.00 restricted 6.66 0.00 restricted 6.82 0.00 restricted 6.93 0.00 restricted 7.04 0.00 restricted 7.43 0.00 restricted 7.54 0.00 restricted 7.60 0.00 restricted 7.87 0.00 restricted 8.05 0.00 restricted 8.22 0.00 restricted 8.33 0.00 restricted 8.43 0.00 restricted 8.55 0.00 restricted 8.77 0.00 restricted 8.98 0.00 restricted 9.24 0.00 restricted 9.31 0.00 restricted 9.55 0.00 restricted 9.72 0.00 restricted 10.07 0.00 restricted 10.26 0.00 restricted 10.71 0.00 restricted 11.19 0.00 restricted 11.22 0.00 restricted 11.75 0.00 restricted 11.91 0.00 restricted 12.17 0.00 restricted 12.47 0.00 restricted 12.65 0.00 restricted 13.38 0.00 restricted 13.42 0.00 restricted 13.59 0.00 restricted 13.95 0.00 restricted 14.23 0.00 restricted 14.28 0.00 restricted 14.58 0.00 restricted 14.82 0.00 restricted 14.96 0.00 restricted 15.22 0.00 restricted 15.41 0.00 restricted 15.62 0.00 restricted 16.02 0.00 restricted 16.12 0.00 restricted 16.48 0.00 restricted 16.79 0.00 restricted 16.93 0.00 restricted 17.22 0.00 restricted 17.26 0.00 restricted 17.67 0.00 restricted 17.82 0.00 restricted 17.86 0.00 restricted 18.11 0.00 restricted 18.31 0.00 restricted 18.72 0.00 restricted 18.79 0.00 restricted 19.03 0.00 restricted 19.88 0.00 restricted 20.13 0.00 restricted 20.25 0.00 restricted 20.55 0.00 restricted 20.93 0.00 restricted 21.16 0.00 restricted 21.40 0.00 restricted 21.57 0.00 restricted 21.89 0.00 restricted 22.07 0.00 restricted 22.63 0.00 restricted 22.90 0.00 restricted 23.41 0.00 restricted 23.43 0.00 restricted 23.70 0.00 restricted 23.84 0.00 restricted 24.83 0.00 restricted 24.97 0.00 restricted 25.46 0.00 restricted 26.04 0.00 restricted 26.27 0.00 restricted 26.51 0.00 restricted 27.34 0.00 restricted 27.68 0.00 restricted 28.22 0.00 restricted 28.43 0.00 restricted 28.50 0.00 restricted 29.02 0.00 restricted 29.11 0.00 restricted 29.34 0.00 restricted 29.51 0.00 restricted 29.91 0.00 restricted 30.02 0.00 restricted 30.28 0.00 restricted 30.54 0.00 restricted 30.67 0.00 restricted 30.79 0.00 restricted 31.01 0.00 restricted 31.29 0.00 restricted 31.43 0.00 restricted 31.76 0.00 restricted 32.02 0.00 restricted 32.20 0.00 restricted 32.56 0.00 restricted 32.75 0.00 restricted 33.13 0.00 restricted 33.44 0.00 restricted 33.75 0.00 restricted 33.93 0.00 restricted 34.58 0.00 restricted 35.02 0.00 restricted 35.23 0.00 restricted 35.44 0.00 restricted 35.76 0.00 restricted 35.80 0.00 restricted 36.03 0.00 restricted 36.29 0.00 restricted 36.67 0.00 restricted 37.03 0.00 restricted 37.14 0.00 restricted 37.51 0.00 restricted 37.77 0.00 restricted 38.05 0.00 restricted 38.30 0.00 restricted 38.65 0.00 restricted 39.15 0.00 restricted 39.47 0.00 restricted 39.69 0.00 restricted 39.96 0.00 restricted 40.92 0.00 restricted 41.29 0.00 restricted 41.54 0.00 restricted 41.64 0.00 restricted 41.72 0.00 restricted 41.98 0.00 restricted 42.36 0.00 restricted 42.75 0.00 restricted 43.70 0.00 restricted 44.02 0.00 restricted 44.24 0.00 restricted 44.61 0.00 restricted 45.43 0.00 restricted 45.65 0.00 restricted 46.76 0.00 restricted 47.06 0.00 restricted 48.45 0.00 restricted 49.51 0.00 restricted 49.94 0.00 restricted 50.43 0.00 restricted 51.72 0.00 restricted 52.13 0.00 restricted 52.28 0.00 restricted 53.66 0.00 restricted 54.07 0.00 restricted 54.56 0.00 restricted 55.20 0.00 restricted 56.03 0.00 restricted 57.24 0.00 restricted 59.02 0.00 restricted 59.90 0.00 restricted 60.88 0.00 restricted 61.86 0.00 restricted 61.96 0.00 restricted 63.07 0.00 restricted 64.47 0.00 restricted 65.49 0.00 restricted 67.75 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 54 Total number of negative frequencies = 0 Number of lowest frequencies = 13 (frequency threshold = 500 ) Exact dos norm = 48.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 47.99 13.00 48.00 50.00 47.90 12.90 48.00 100.00 47.52 12.52 48.00 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 = 78.604 kcal/mol ( 0.125263) vibrational contribution to enthalpy correction = 83.348 kcal/mol ( 0.132824) vibrational contribution to Entropy = 27.373 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 = 0.132827 kcal/mol ( 83.350 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132833 kcal/mol ( 83.354 kcal/mol)
- vibrational DOS Entropy = 0.000044 ( 27.422 cal/mol-k)
- model vibrational DOS Entropy = 0.000044 ( 27.432 cal/mol-k)
- original gas Energy = -625.391275 (-392438.947 kcal/mol)
- original gas Enthalpy = -625.254676 (-392353.230 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.254673 (-392353.228 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -625.254667 (-392353.224 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000158 ( 99.340 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000158 ( 99.389 cal/mol-k,delta= 0.049)
- model DOS gas Entropy = 0.000158 ( 99.400 cal/mol-k,delta= 0.060)
- original gas Free Energy = -625.301876 (-392382.848 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -625.301896 (-392382.861 kcal/mol, delta= -0.013)
- model DOS gas Free Energy = -625.301895 (-392382.860 kcal/mol, delta= -0.012)
- original sol Free Energy = -625.394562 (-392441.010 kcal/mol)
- unadjusted DOS sol Free Energy = -625.394583 (-392441.022 kcal/mol)
- model DOS sol Free Energy = -625.394581 (-392441.021 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.132820 kcal/mol ( 83.346 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132927 kcal/mol ( 83.413 kcal/mol)
- vibrational DOS Entropy = 0.000045 ( 28.364 cal/mol-k)
- model vibrational DOS Entropy = 0.000045 ( 28.542 cal/mol-k)
- original gas Energy = -625.391275 (-392438.947 kcal/mol)
- original gas Enthalpy = -625.254676 (-392353.230 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.254680 (-392353.232 kcal/mol, delta= -0.002)
- model DOS gas Enthalpy = -625.254573 (-392353.165 kcal/mol, delta= 0.065)
- original gas Entropy = 0.000158 ( 99.340 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000160 ( 100.331 cal/mol-k,delta= 0.991)
- model DOS gas Entropy = 0.000160 ( 100.510 cal/mol-k,delta= 1.170)
- original gas Free Energy = -625.301876 (-392382.848 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -625.302350 (-392383.146 kcal/mol, delta= -0.298)
- model DOS gas Free Energy = -625.302328 (-392383.132 kcal/mol, delta= -0.284)
- original sol Free Energy = -625.394562 (-392441.010 kcal/mol)
- unadjusted DOS sol Free Energy = -625.395037 (-392441.307 kcal/mol)
- model DOS sol Free Energy = -625.395015 (-392441.294 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.132683 kcal/mol ( 83.260 kcal/mol)
- model vibrational DOS enthalpy correction = 0.133230 kcal/mol ( 83.603 kcal/mol)
- vibrational DOS Entropy = 0.000045 ( 28.391 cal/mol-k)
- model vibrational DOS Entropy = 0.000047 ( 29.310 cal/mol-k)
- original gas Energy = -625.391275 (-392438.947 kcal/mol)
- original gas Enthalpy = -625.254676 (-392353.230 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.254817 (-392353.318 kcal/mol, delta= -0.089)
- model DOS gas Enthalpy = -625.254271 (-392352.975 kcal/mol, delta= 0.254)
- original gas Entropy = 0.000158 ( 99.340 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000160 ( 100.358 cal/mol-k,delta= 1.018)
- model DOS gas Entropy = 0.000161 ( 101.277 cal/mol-k,delta= 1.937)
- original gas Free Energy = -625.301876 (-392382.848 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -625.302501 (-392383.240 kcal/mol, delta= -0.392)
- model DOS gas Free Energy = -625.302390 (-392383.171 kcal/mol, delta= -0.323)
- original sol Free Energy = -625.394562 (-392441.010 kcal/mol)
- unadjusted DOS sol Free Energy = -625.395187 (-392441.402 kcal/mol)
- model DOS sol Free Energy = -625.395077 (-392441.333 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.379
2 0.000 2.032
3 0.000 0.045
4 0.000 0.979
5 0.000 0.364
6 0.000 0.637
7 71.570 0.749
8 104.080 0.314
9 184.960 7.076
10 189.750 7.955
11 200.670 1.018
12 241.270 1.092
13 294.780 3.502
14 324.030 5.694
15 348.300 2.441
16 370.560 1.262
17 399.100 2.749
18 486.670 5.371
19 492.830 0.275
20 555.770 5.090
21 562.950 0.237
22 611.800 7.566
23 655.990 37.413
24 685.400 85.451
25 714.450 0.668
26 759.930 3.303
27 788.030 1.962
28 793.650 3.300
29 818.250 3.794
30 837.410 2.293
31 950.250 3.188
32 971.200 2.222
33 1069.890 7.961
34 1111.510 3.403
35 1148.980 3.233
36 1186.640 9.186
37 1240.120 8.233
38 1277.840 3.449
39 1311.200 17.894
40 1355.960 105.939
41 1406.030 56.082
42 1420.530 7.479
43 1482.840 1.704
44 1510.100 13.931
45 1523.070 4.812
46 1559.310 6.719
47 1614.530 0.405
48 1655.960 2.806
49 3034.470 6.059
50 3135.030 11.108
51 3201.700 1.734
52 3215.130 18.108
53 3239.730 0.243
54 3896.200 49.090
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DPQMZYSQABLSJZ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
18788 -75.270 -76.016 -88.929 44.074 -44.854 ABCD --> BCA + D "[CH2-]OC1(O)C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} --> [CH2]O[C]1C=CC(=C[C]1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
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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
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xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
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fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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