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 = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1} are: 76365
Use id=% instead of esmiles to print other entries.
mformula = C6H5N2O6
iupac = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O anion
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 = 76365
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-541123-2022-11-3-12:37:2 (download)
homo-restricted.cube-541123-2022-11-3-12:37:2 (download)
lumo-restricted.cube-541123-2022-11-3-12:37:2 (download)
image_resset: api/image_reset/76365
Calculation performed by Eric Bylaska - arrow4.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 1195641.300000 seconds (13 days 20 hours 7 minutes 21 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76365
iupac = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O anion
mformula = C6H5N2O6
inchi = InChI=1S/C6H5N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,5,9-10H/t5-/m0/s1
inchikey = KGENDEWDTDAPPL-YFKPBYRVSA-N
esmiles = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1}
calculation_type = ov
theory = pspw4
xc = pbe0
basis = 100.0 Ry
charge,mult = -1 1
energy = -152.655980 Hartrees
enthalpy correct.= 0.138221 Hartrees
entropy = 102.565 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.591 kcal/mol
Honig cavity dispersion = 8.656 kcal/mol
ASA solvent accesible surface area = 346.234 Angstrom2
ASA solvent accesible volume = 330.142 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.21595
2 Stretch N2 O3 1.21629
3 Stretch N2 C4 1.45520
4 Stretch C4 C5 1.37344
5 Stretch C4 C14 1.36958
6 Stretch C5 C6 1.44630
7 Stretch C5 H15 1.06248
8 Stretch C6 O7 1.51473
9 Stretch C6 C8 1.46810
10 Stretch C6 H16 1.08486
11 Stretch O7 H17 0.93935
12 Stretch C8 O9 1.35177
13 Stretch C8 C10 1.36707
14 Stretch O9 H18 0.94001
15 Stretch C10 N11 1.44490
16 Stretch C10 C14 1.39640
17 Stretch N11 O12 1.21273
18 Stretch N11 O13 1.21760
19 Stretch C14 H19 1.05808
20 Bend O1 N2 O3 122.81146
21 Bend O1 N2 C4 118.21890
22 Bend O3 N2 C4 118.96964
23 Bend N2 C4 C5 117.99226
24 Bend N2 C4 C14 117.33370
25 Bend C5 C4 C14 124.62112
26 Bend C4 C5 C6 120.77113
27 Bend C4 C5 H15 119.65849
28 Bend C6 C5 H15 119.56469
29 Bend C5 C6 O7 114.93743
30 Bend C5 C6 C8 112.15516
31 Bend C5 C6 H16 113.16958
32 Bend O7 C6 C8 108.06405
33 Bend O7 C6 H16 97.69354
34 Bend C8 C6 H16 109.85421
35 Bend C6 O7 H17 104.38804
36 Bend C6 C8 O9 114.64399
37 Bend C6 C8 C10 121.74320
38 Bend O9 C8 C10 123.43878
39 Bend C8 O9 H18 104.88998
40 Bend C8 C10 N11 120.60019
41 Bend C8 C10 C14 122.78260
42 Bend N11 C10 C14 116.61414
43 Bend C10 N11 O12 118.99679
44 Bend C10 N11 O13 117.55806
45 Bend O12 N11 O13 123.44144
46 Bend C4 C14 C10 115.69638
47 Bend C4 C14 H19 123.00527
48 Bend C10 C14 H19 121.28548
49 Dihedral O1 N2 C4 C5 3.08421
50 Dihedral O1 N2 C4 C14 -179.43802
51 Dihedral N2 C4 C5 C6 -174.32513
52 Dihedral N2 C4 C5 H15 4.80280
53 Dihedral N2 C4 C14 C10 -174.54381
54 Dihedral N2 C4 C14 H19 4.16494
55 Dihedral O3 N2 C4 C5 -176.92140
56 Dihedral O3 N2 C4 C14 0.55637
57 Dihedral C4 C5 C6 O7 107.38907
58 Dihedral C4 C5 C6 C8 -16.56669
59 Dihedral C4 C5 C6 H16 -141.53592
60 Dihedral C4 C14 C10 C8 -4.04641
61 Dihedral C4 C14 C10 N11 176.58755
62 Dihedral C5 C4 C14 C10 2.74967
63 Dihedral C5 C4 C14 H19 -178.54157
64 Dihedral C5 C6 O7 H17 -46.97339
65 Dihedral C5 C6 C8 O9 -169.19431
66 Dihedral C5 C6 C8 C10 15.44468
67 Dihedral C6 C5 C4 C14 8.39776
68 Dihedral C6 C8 O9 H18 -23.56056
69 Dihedral C6 C8 C10 N11 173.63522
70 Dihedral C6 C8 C10 C14 -5.70629
71 Dihedral O7 C6 C5 H15 -71.73967
72 Dihedral O7 C6 C8 O9 63.09703
73 Dihedral O7 C6 C8 C10 -112.26398
74 Dihedral C8 C6 C5 H15 164.30456
75 Dihedral C8 C6 O7 H17 79.12031
76 Dihedral C8 C10 N11 O12 28.75984
77 Dihedral C8 C10 N11 O13 -151.91633
78 Dihedral C8 C10 C14 H19 177.22070
79 Dihedral O9 C8 C6 H16 -42.41772
80 Dihedral O9 C8 C10 N11 -1.31092
81 Dihedral O9 C8 C10 C14 179.34757
82 Dihedral C10 C8 C6 H16 142.22128
83 Dihedral C10 C8 O9 H18 151.71164
84 Dihedral N11 C10 C14 H19 -2.14534
85 Dihedral O12 N11 C10 C14 -151.85938
86 Dihedral O13 N11 C10 C14 27.46445
87 Dihedral C14 C4 C5 H15 -172.47431
88 Dihedral H15 C5 C6 H16 39.33533
89 Dihedral H16 C6 O7 H17 -167.01729
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 76365
iupac = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O anion
mformula = C6H5N2O6
InChI = InChI=1S/C6H5N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,5,9-10H/t5-/m0/s1
smiles = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O
esmiles = O=N(=O)C1=CC(=C([C@H]([CH]1)O)O)N(=O)=O theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1}
theory = pspw4
xc = pbe0
basis = 100.0 Ry
charge = -1
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 3.22 eV
-- -- -- -
---- ----
---------- LUMO= 1.39 eV
HOMO= -1.17 eV ++++++++++
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-31.19 eV ++++ ++++
spin eig occ ---------------------------- restricted -1.17 2.00 restricted -3.73 2.00 restricted -4.64 2.00 restricted -4.82 2.00 restricted -4.93 2.00 restricted -5.37 2.00 restricted -5.47 2.00 restricted -5.48 2.00 restricted -5.49 2.00 restricted -6.18 2.00 restricted -6.70 2.00 restricted -6.95 2.00 restricted -7.30 2.00 restricted -8.01 2.00 restricted -8.72 2.00 restricted -9.31 2.00 restricted -9.95 2.00 restricted -10.42 2.00 restricted -10.83 2.00 restricted -11.03 2.00 restricted -11.25 2.00 restricted -11.61 2.00 restricted -11.76 2.00 restricted -12.04 2.00 restricted -12.60 2.00 restricted -12.91 2.00 restricted -14.39 2.00 restricted -15.63 2.00 restricted -16.15 2.00 restricted -18.05 2.00 restricted -19.46 2.00 restricted -21.05 2.00 restricted -24.77 2.00 restricted -26.12 2.00 restricted -26.20 2.00 restricted -26.99 2.00 restricted -31.09 2.00 restricted -31.19 2.00 restricted 3.22 0.00 restricted 2.82 0.00 restricted 2.77 0.00 restricted 2.59 0.00 restricted 2.55 0.00 restricted 1.87 0.00 restricted 1.51 0.00 restricted 1.39 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 13 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 50.99 12.99 51.00 50.00 50.98 12.98 51.00 100.00 50.65 12.65 51.00 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 = 79.168 kcal/mol ( 0.126163) vibrational contribution to enthalpy correction = 84.366 kcal/mol ( 0.134446) vibrational contribution to Entropy = 29.080 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 = 0.134449 kcal/mol ( 84.368 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134461 kcal/mol ( 84.375 kcal/mol)
- vibrational DOS Entropy = 0.000046 ( 29.117 cal/mol-k)
- model vibrational DOS Entropy = 0.000046 ( 29.137 cal/mol-k)
- original gas Energy = -152.655980 (-95793.073 kcal/mol)
- original gas Enthalpy = -152.517759 (-95706.338 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -152.517755 (-95706.336 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -152.517743 (-95706.328 kcal/mol, delta= 0.010)
- original gas Entropy = 0.000163 ( 102.565 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000164 ( 102.602 cal/mol-k,delta= 0.037)
- model DOS gas Entropy = 0.000164 ( 102.623 cal/mol-k,delta= 0.058)
- original gas Free Energy = -152.566490 (-95736.917 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -152.566505 (-95736.926 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -152.566502 (-95736.925 kcal/mol, delta= -0.008)
- original sol Free Energy = -152.566490 (-95736.917 kcal/mol)
- unadjusted DOS sol Free Energy = -152.566505 (-95736.926 kcal/mol)
- model DOS sol Free Energy = -152.566502 (-95736.925 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.134513 kcal/mol ( 84.408 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134530 kcal/mol ( 84.419 kcal/mol)
- vibrational DOS Entropy = 0.000048 ( 30.136 cal/mol-k)
- model vibrational DOS Entropy = 0.000048 ( 30.165 cal/mol-k)
- original gas Energy = -152.655980 (-95793.073 kcal/mol)
- original gas Enthalpy = -152.517759 (-95706.338 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -152.517691 (-95706.295 kcal/mol, delta= 0.042)
- model DOS gas Enthalpy = -152.517674 (-95706.285 kcal/mol, delta= 0.053)
- original gas Entropy = 0.000163 ( 102.565 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000165 ( 103.621 cal/mol-k,delta= 1.056)
- model DOS gas Entropy = 0.000165 ( 103.650 cal/mol-k,delta= 1.085)
- original gas Free Energy = -152.566490 (-95736.917 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -152.566925 (-95737.190 kcal/mol, delta= -0.273)
- model DOS gas Free Energy = -152.566922 (-95737.188 kcal/mol, delta= -0.271)
- original sol Free Energy = -152.566490 (-95736.917 kcal/mol)
- unadjusted DOS sol Free Energy = -152.566925 (-95737.190 kcal/mol)
- model DOS sol Free Energy = -152.566922 (-95737.188 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.134455 kcal/mol ( 84.372 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134843 kcal/mol ( 84.615 kcal/mol)
- vibrational DOS Entropy = 0.000050 ( 31.504 cal/mol-k)
- model vibrational DOS Entropy = 0.000051 ( 32.216 cal/mol-k)
- original gas Energy = -152.655980 (-95793.073 kcal/mol)
- original gas Enthalpy = -152.517759 (-95706.338 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -152.517749 (-95706.332 kcal/mol, delta= 0.006)
- model DOS gas Enthalpy = -152.517361 (-95706.088 kcal/mol, delta= 0.249)
- original gas Entropy = 0.000163 ( 102.565 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000167 ( 104.989 cal/mol-k,delta= 2.424)
- model DOS gas Entropy = 0.000168 ( 105.701 cal/mol-k,delta= 3.136)
- original gas Free Energy = -152.566490 (-95736.917 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -152.567633 (-95737.634 kcal/mol, delta= -0.717)
- model DOS gas Free Energy = -152.567583 (-95737.603 kcal/mol, delta= -0.686)
- original sol Free Energy = -152.566490 (-95736.917 kcal/mol)
- unadjusted DOS sol Free Energy = -152.567633 (-95737.634 kcal/mol)
- model DOS sol Free Energy = -152.567583 (-95737.603 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.295
2 -0.000 0.224
3 0.000 0.579
4 0.000 0.374
5 0.000 0.189
6 0.000 0.156
7 111.460 0.200
8 148.290 0.183
9 158.790 0.343
10 175.250 1.017
11 196.450 0.882
12 205.670 0.485
13 253.610 0.602
14 287.950 1.355
15 336.730 0.133
16 346.860 6.412
17 354.740 1.197
18 395.970 2.624
19 447.730 0.394
20 504.890 4.254
21 529.000 1.918
22 555.120 12.914
23 594.120 1.818
24 638.160 2.231
25 650.740 4.726
26 696.460 28.810
27 721.180 11.031
28 772.840 21.145
29 814.560 3.301
30 819.590 4.459
31 838.720 4.890
32 841.940 1.648
33 858.210 7.924
34 869.720 5.858
35 938.270 9.268
36 1072.020 5.496
37 1079.930 0.857
38 1162.820 1.697
39 1175.930 12.010
40 1242.690 10.370
41 1260.650 42.731
42 1316.500 9.268
43 1397.330 4.742
44 1406.940 30.089
45 1415.040 71.227
46 1423.860 14.262
47 1445.200 20.705
48 1545.910 15.532
49 1570.030 72.047
50 1587.490 66.795
51 1640.590 3.596
52 1677.670 4.474
53 3005.360 9.168
54 3229.530 0.534
55 3290.580 3.343
56 3683.380 23.039
57 3713.140 4.180
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = KGENDEWDTDAPPL-YFKPBYRVSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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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
...
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... xyz data ...
:xyzdata
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findreplace: old text | new text :findreplace
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printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
request_table:
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