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)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 11455
Use id=% instead of esmiles to print other entries.
mformula = C7H6N3O7
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 11455
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows-2021-8-11-10-28-122605.out-282522-2021-8-12-11:43:40 (download)
homo-restricted.cube-282522-2021-8-12-11:43:40 (download)
lumo-restricted.cube-282522-2021-8-12-11:43:40 (download)
cosmo.xyz-282522-2021-8-12-11:43:40 (download)
image_resset: api/image_reset/11455
Calculation performed by node027.local
Numbers of cpus used for calculation = 24
Calculation walltime = 21498.100000 seconds (0 days 5 hours 58 minutes 18 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 11455
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O anion
mformula = C7H6N3O7
inchi = InChI=1S/C7H6N3O7/c1-7(11)5(9(14)15)2-4(8(12)13)3-6(7)10(16)17/h2-3,11H,1H3
inchikey = GIFAZLQIQABSMX-UHFFFAOYSA-N
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -960.927524 Hartrees
enthalpy correct.= 0.169015 Hartrees
entropy = 115.872 cal/mol-K
solvation energy = -49.999 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.771 kcal/mol
Honig cavity dispersion = 9.553 kcal/mol
ASA solvent accesible surface area = 382.133 Angstrom2
ASA solvent accesible volume = 366.071 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 23
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.22978
2 Stretch N2 O3 1.22987
3 Stretch N2 C4 1.41556
4 Stretch C4 C5 1.39396
5 Stretch C4 C12 1.40936
6 Stretch C5 C6 1.36227
7 Stretch C5 H18 1.07795
8 Stretch C6 N7 1.42537
9 Stretch C6 C10 1.52955
10 Stretch N7 O8 1.23924
11 Stretch N7 O9 1.22411
12 Stretch C10 C11 1.52093
13 Stretch C10 C16 1.54072
14 Stretch C10 O17 1.42300
15 Stretch C11 C12 1.35091
16 Stretch C11 N13 1.44911
17 Stretch C12 H19 1.07758
18 Stretch N13 O14 1.22502
19 Stretch N13 O15 1.21973
20 Stretch C16 H20 1.08985
21 Stretch C16 H21 1.08756
22 Stretch C16 H22 1.08448
23 Stretch O17 H23 0.96386
24 Bend O1 N2 O3 122.68083
25 Bend O1 N2 C4 118.56944
26 Bend O3 N2 C4 118.74932
27 Bend N2 C4 C5 120.17242
28 Bend N2 C4 C12 120.05121
29 Bend C5 C4 C12 119.70366
30 Bend C4 C5 C6 120.41341
31 Bend C4 C5 H18 119.91809
32 Bend C6 C5 H18 119.66072
33 Bend C5 C6 N7 116.73559
34 Bend C5 C6 C10 125.64044
35 Bend N7 C6 C10 117.61040
36 Bend C6 N7 O8 118.18807
37 Bend C6 N7 O9 120.28980
38 Bend O8 N7 O9 121.52090
39 Bend C6 C10 C11 106.96929
40 Bend C6 C10 C16 109.58116
41 Bend C6 C10 O17 110.98980
42 Bend C11 C10 C16 111.64279
43 Bend C11 C10 O17 106.73859
44 Bend C16 C10 O17 110.83273
45 Bend C10 C11 C12 125.58620
46 Bend C10 C11 N13 118.10889
47 Bend C12 C11 N13 116.28053
48 Bend C4 C12 C11 120.91886
49 Bend C4 C12 H19 119.59981
50 Bend C11 C12 H19 119.48040
51 Bend C11 N13 O14 118.70434
52 Bend C11 N13 O15 118.53517
53 Bend O14 N13 O15 122.75720
54 Bend C10 C16 H20 109.47685
55 Bend C10 C16 H21 109.86126
56 Bend C10 C16 H22 109.72145
57 Bend H20 C16 H21 108.77980
58 Bend H20 C16 H22 109.55156
59 Bend H21 C16 H22 109.43251
60 Bend C10 O17 H23 105.55205
61 Dihedral O1 N2 C4 C5 178.87617
62 Dihedral O1 N2 C4 C12 1.98580
63 Dihedral N2 C4 C5 C6 179.41080
64 Dihedral N2 C4 C5 H18 -1.60696
65 Dihedral N2 C4 C12 C11 -178.58176
66 Dihedral N2 C4 C12 H19 1.77054
67 Dihedral O3 N2 C4 C5 -1.35262
68 Dihedral O3 N2 C4 C12 -178.24298
69 Dihedral C4 C5 C6 N7 177.47249
70 Dihedral C4 C5 C6 C10 -3.90540
71 Dihedral C4 C12 C11 C10 2.27584
72 Dihedral C4 C12 C11 N13 -179.56247
73 Dihedral C5 C4 C12 C11 4.51324
74 Dihedral C5 C4 C12 H19 -175.13445
75 Dihedral C5 C6 N7 O8 -174.00975
76 Dihedral C5 C6 N7 O9 5.59185
77 Dihedral C5 C6 C10 C11 9.10170
78 Dihedral C5 C6 C10 C16 -112.08451
79 Dihedral C5 C6 C10 O17 125.17932
80 Dihedral C6 C5 C4 C12 -3.68801
81 Dihedral C6 C10 C11 C12 -8.25097
82 Dihedral C6 C10 C11 N13 173.61775
83 Dihedral C6 C10 C16 H20 63.96464
84 Dihedral C6 C10 C16 H21 -55.43001
85 Dihedral C6 C10 C16 H22 -175.77932
86 Dihedral C6 C10 O17 H23 57.01641
87 Dihedral N7 C6 C5 H18 -1.51236
88 Dihedral N7 C6 C10 C11 -172.28704
89 Dihedral N7 C6 C10 C16 66.52675
90 Dihedral N7 C6 C10 O17 -56.20942
91 Dihedral O8 N7 C6 C10 7.25394
92 Dihedral O9 N7 C6 C10 -173.14445
93 Dihedral C10 C6 C5 H18 177.10974
94 Dihedral C10 C11 C12 H19 -178.07604
95 Dihedral C10 C11 N13 O14 -169.68388
96 Dihedral C10 C11 N13 O15 10.95751
97 Dihedral C11 C10 C16 H20 -54.35652
98 Dihedral C11 C10 C16 H21 -173.75117
99 Dihedral C11 C10 C16 H22 65.89952
100 Dihedral C11 C10 O17 H23 173.23638
101 Dihedral C12 C4 C5 H18 175.29423
102 Dihedral C12 C11 C10 C16 111.62029
103 Dihedral C12 C11 C10 O17 -127.12265
104 Dihedral C12 C11 N13 O14 12.01098
105 Dihedral C12 C11 N13 O15 -167.34764
106 Dihedral N13 C11 C10 C16 -66.51099
107 Dihedral N13 C11 C10 O17 54.74607
108 Dihedral N13 C11 C12 H19 0.08564
109 Dihedral C16 C10 O17 H23 -64.99310
110 Dihedral O17 C10 C16 H20 -173.20601
111 Dihedral O17 C10 C16 H21 67.39935
112 Dihedral O17 C10 C16 H22 -52.94996
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 11455
iupac = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O anion
mformula = C7H6N3O7
InChI = InChI=1S/C7H6N3O7/c1-7(11)5(9(14)15)2-4(8(12)13)3-6(7)10(16)17/h2-3,11H,1H3
smiles = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O
esmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@](C(=C1)N(=O)=O)(C)O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 13.90 eV
--- -- ---
6 - - - -
7 - - - -
8 - - - -
9 - - - -
8 - - - -
7 - - - -
8 - - - -
9 - - - -
8 - - - -
6 - - - -
- - - - --
- - - - --
---- ---- LUMO= -2.16 eV
HOMO= -7.17 eV ++++++++++
++++++++++
6 + + + +
+ + + + ++
++++ ++++
+++ ++ +++
++++++++++
++++++++++
+ + + + ++
++ ++ ++ +
+++ ++ +++
++++++++++
++++++++++
++++ ++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-37.52 eV +++ ++ +++
spin eig occ ---------------------------- restricted -37.52 2.00 restricted -37.36 2.00 restricted -37.21 2.00 restricted -32.39 2.00 restricted -32.26 2.00 restricted -32.06 2.00 restricted -31.70 2.00 restricted -27.52 2.00 restricted -25.83 2.00 restricted -25.56 2.00 restricted -23.18 2.00 restricted -22.67 2.00 restricted -22.05 2.00 restricted -20.42 2.00 restricted -19.07 2.00 restricted -18.89 2.00 restricted -18.31 2.00 restricted -17.43 2.00 restricted -17.29 2.00 restricted -17.21 2.00 restricted -17.12 2.00 restricted -16.98 2.00 restricted -16.87 2.00 restricted -16.71 2.00 restricted -16.36 2.00 restricted -16.30 2.00 restricted -15.57 2.00 restricted -14.75 2.00 restricted -13.90 2.00 restricted -13.29 2.00 restricted -12.93 2.00 restricted -12.34 2.00 restricted -12.09 2.00 restricted -11.68 2.00 restricted -11.44 2.00 restricted -11.07 2.00 restricted -10.85 2.00 restricted -10.80 2.00 restricted -10.74 2.00 restricted -10.70 2.00 restricted -10.68 2.00 restricted -10.53 2.00 restricted -10.50 2.00 restricted -10.07 2.00 restricted -9.63 2.00 restricted -7.17 2.00 restricted -2.16 0.00 restricted -1.78 0.00 restricted -0.11 0.00 restricted 0.01 0.00 restricted 0.41 0.00 restricted 0.46 0.00 restricted 0.72 0.00 restricted 1.09 0.00 restricted 1.15 0.00 restricted 1.34 0.00 restricted 1.51 0.00 restricted 1.71 0.00 restricted 1.86 0.00 restricted 2.06 0.00 restricted 2.19 0.00 restricted 2.40 0.00 restricted 2.73 0.00 restricted 2.83 0.00 restricted 2.90 0.00 restricted 3.09 0.00 restricted 3.26 0.00 restricted 3.48 0.00 restricted 3.50 0.00 restricted 3.52 0.00 restricted 3.75 0.00 restricted 3.84 0.00 restricted 4.02 0.00 restricted 4.13 0.00 restricted 4.33 0.00 restricted 4.39 0.00 restricted 4.51 0.00 restricted 4.63 0.00 restricted 4.77 0.00 restricted 4.87 0.00 restricted 4.93 0.00 restricted 5.04 0.00 restricted 5.16 0.00 restricted 5.41 0.00 restricted 5.46 0.00 restricted 5.59 0.00 restricted 5.69 0.00 restricted 5.76 0.00 restricted 5.90 0.00 restricted 6.15 0.00 restricted 6.20 0.00 restricted 6.32 0.00 restricted 6.44 0.00 restricted 6.65 0.00 restricted 6.85 0.00 restricted 7.02 0.00 restricted 7.15 0.00 restricted 7.26 0.00 restricted 7.37 0.00 restricted 7.46 0.00 restricted 7.58 0.00 restricted 7.65 0.00 restricted 7.69 0.00 restricted 7.98 0.00 restricted 8.22 0.00 restricted 8.32 0.00 restricted 8.42 0.00 restricted 8.53 0.00 restricted 8.73 0.00 restricted 8.90 0.00 restricted 8.97 0.00 restricted 9.04 0.00 restricted 9.10 0.00 restricted 9.28 0.00 restricted 9.35 0.00 restricted 9.42 0.00 restricted 9.49 0.00 restricted 9.73 0.00 restricted 9.84 0.00 restricted 9.86 0.00 restricted 10.03 0.00 restricted 10.25 0.00 restricted 10.45 0.00 restricted 10.63 0.00 restricted 10.71 0.00 restricted 10.94 0.00 restricted 11.01 0.00 restricted 11.27 0.00 restricted 11.50 0.00 restricted 11.65 0.00 restricted 11.73 0.00 restricted 11.79 0.00 restricted 11.97 0.00 restricted 12.21 0.00 restricted 12.44 0.00 restricted 12.90 0.00 restricted 13.33 0.00 restricted 13.41 0.00 restricted 13.60 0.00 restricted 13.90 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 69 Total number of negative frequencies = 0 Number of lowest frequencies = 18 (frequency threshold = 500 ) Exact dos norm = 63.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 63.00 18.00 63.00 50.00 62.84 17.84 63.00 100.00 62.22 17.22 63.00 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 = 96.811 kcal/mol ( 0.154278) vibrational contribution to enthalpy correction = 103.689 kcal/mol ( 0.165240) vibrational contribution to Entropy = 40.698 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 = 0.165244 kcal/mol ( 103.692 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165243 kcal/mol ( 103.691 kcal/mol)
- vibrational DOS Entropy = 0.000065 ( 40.783 cal/mol-k)
- model vibrational DOS Entropy = 0.000065 ( 40.781 cal/mol-k)
- original gas Energy = -960.927524 (-602991.120 kcal/mol)
- original gas Enthalpy = -960.758509 (-602885.062 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.758505 (-602885.059 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -960.758506 (-602885.060 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000185 ( 115.872 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000185 ( 115.956 cal/mol-k,delta= 0.084)
- model DOS gas Entropy = 0.000185 ( 115.955 cal/mol-k,delta= 0.083)
- original gas Free Energy = -960.813563 (-602919.609 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.813600 (-602919.632 kcal/mol, delta= -0.023)
- model DOS gas Free Energy = -960.813600 (-602919.632 kcal/mol, delta= -0.023)
- original sol Free Energy = -960.893242 (-602969.608 kcal/mol)
- unadjusted DOS sol Free Energy = -960.893279 (-602969.631 kcal/mol)
- model DOS sol Free Energy = -960.893279 (-602969.631 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.165207 kcal/mol ( 103.669 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165386 kcal/mol ( 103.781 kcal/mol)
- vibrational DOS Entropy = 0.000067 ( 41.989 cal/mol-k)
- model vibrational DOS Entropy = 0.000067 ( 42.324 cal/mol-k)
- original gas Energy = -960.927524 (-602991.120 kcal/mol)
- original gas Enthalpy = -960.758509 (-602885.062 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.758542 (-602885.082 kcal/mol, delta= -0.021)
- model DOS gas Enthalpy = -960.758363 (-602884.970 kcal/mol, delta= 0.092)
- original gas Entropy = 0.000185 ( 115.872 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.163 cal/mol-k,delta= 1.291)
- model DOS gas Entropy = 0.000187 ( 117.498 cal/mol-k,delta= 1.626)
- original gas Free Energy = -960.813563 (-602919.609 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.814210 (-602920.014 kcal/mol, delta= -0.405)
- model DOS gas Free Energy = -960.814190 (-602920.002 kcal/mol, delta= -0.393)
- original sol Free Energy = -960.893242 (-602969.608 kcal/mol)
- unadjusted DOS sol Free Energy = -960.893889 (-602970.014 kcal/mol)
- model DOS sol Free Energy = -960.893869 (-602970.001 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.164942 kcal/mol ( 103.502 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165811 kcal/mol ( 104.048 kcal/mol)
- vibrational DOS Entropy = 0.000067 ( 42.039 cal/mol-k)
- model vibrational DOS Entropy = 0.000070 ( 43.682 cal/mol-k)
- original gas Energy = -960.927524 (-602991.120 kcal/mol)
- original gas Enthalpy = -960.758509 (-602885.062 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.758807 (-602885.249 kcal/mol, delta= -0.187)
- model DOS gas Enthalpy = -960.757938 (-602884.703 kcal/mol, delta= 0.358)
- original gas Entropy = 0.000185 ( 115.872 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.212 cal/mol-k,delta= 1.340)
- model DOS gas Entropy = 0.000189 ( 118.856 cal/mol-k,delta= 2.984)
- original gas Free Energy = -960.813563 (-602919.609 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.814498 (-602920.196 kcal/mol, delta= -0.587)
- model DOS gas Free Energy = -960.814410 (-602920.140 kcal/mol, delta= -0.531)
- original sol Free Energy = -960.893242 (-602969.608 kcal/mol)
- unadjusted DOS sol Free Energy = -960.894177 (-602970.195 kcal/mol)
- model DOS sol Free Energy = -960.894089 (-602970.140 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.276
2 -0.000 0.271
3 0.000 0.053
4 0.000 0.087
5 0.000 0.233
6 0.000 0.185
7 54.050 0.131
8 114.730 0.093
9 117.740 0.033
10 144.190 0.437
11 151.520 0.476
12 168.100 0.481
13 183.660 0.030
14 227.050 0.160
15 258.440 0.279
16 266.020 0.030
17 292.360 0.144
18 322.090 0.282
19 329.420 0.386
20 341.400 0.221
21 379.070 0.958
22 386.850 0.300
23 416.130 0.337
24 489.460 1.399
25 512.480 3.246
26 520.500 6.090
27 556.580 2.238
28 576.400 1.121
29 636.460 0.523
30 698.250 1.815
31 727.050 0.336
32 738.110 2.025
33 793.320 0.644
34 805.960 3.044
35 813.610 0.292
36 821.240 0.200
37 864.270 0.114
38 912.020 2.866
39 983.180 0.472
40 987.900 2.160
41 998.340 0.593
42 1009.650 1.618
43 1050.140 21.055
44 1090.980 26.828
45 1120.670 2.186
46 1173.010 17.812
47 1190.000 6.919
48 1233.060 0.025
49 1288.840 168.555
50 1305.560 74.990
51 1361.930 154.369
52 1396.330 2.309
53 1408.160 12.146
54 1425.430 26.282
55 1463.010 10.061
56 1495.020 3.071
57 1511.740 2.596
58 1522.080 2.681
59 1577.300 9.223
60 1626.850 25.741
61 1630.070 14.583
62 1644.900 19.480
63 1703.420 36.527
64 3121.780 1.227
65 3187.090 1.984
66 3225.870 0.286
67 3291.840 2.116
68 3293.550 3.270
69 3816.210 6.997
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = GIFAZLQIQABSMX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20260 260.935 261.257 259.899 -92.363 167.536 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
20136 27.646 25.772 11.185 -32.943 -21.759 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe} + [O]N=O ^{-1} xc{pbe}"
20135 -32.823 -33.553 -36.740 14.228 -22.512 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
20134 5.361 7.688 18.811 -30.159 -11.348 A + B --> AB "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{m06-2x}"
19613 -29.871 -30.166 -33.395 20.009 -13.386 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
17198 314.832 301.330 283.567 -65.064 218.502 AC + BD --> A + B + CD "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [O][N](=O)C1=C2[C](C2=C(C1(C)O)N(=O)=O)N(=O)=O mult{2} + [H] mult{2} + [H] ^{-1}"
16508 242.031 242.597 240.549 -114.360 126.189 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [OH-] ^{-1} --> O=N(=O)C1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)[O] + O ^{-2}"
12755 285.159 285.545 282.731 -111.722 171.009 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
12463 9.718 12.154 23.330 -23.859 -0.530 A + B --> AB "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{pbe0}"
11644 -30.416 -30.750 -33.496 17.826 -15.669 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
10703 -30.416 -30.750 -33.496 17.886 -15.609 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
7585 97.378 96.930 98.538 -58.213 40.325 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> [O][N](=O)C1=CC(=C[C](C1(C)O)N(=O)=[OH])N(=O)=O + [OH] ^{-1}"
6890 260.934 261.256 259.899 -86.513 173.386 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
6603 12.835 14.865 26.294 -22.997 3.296 A + B --> AB "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{pbe}"
6581 285.159 285.545 282.731 -111.662 171.069 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
6580 278.237 278.154 275.565 -112.763 162.802 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{pbe} + O ^{-2} xc{pbe}"
6579 5.360 7.688 18.811 -24.309 -5.498 A + B --> AB "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{m06-2x}"
6578 9.718 12.154 23.330 -23.799 -0.470 A + B --> AB "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{pbe0}"
6499 -32.823 -33.554 -36.740 20.078 -16.663 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
6498 -30.174 -30.445 -33.255 17.697 -15.557 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
6497 -29.871 -30.166 -33.394 17.158 -16.236 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
5820 26.411 24.308 10.214 -36.791 -26.577 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{m06-2x} + [O]N=O ^{-1} xc{m06-2x}"
5819 27.657 25.530 11.447 -34.054 -22.607 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe0} + [O]N=O ^{-1} xc{pbe0}"
5818 27.646 25.773 11.185 -35.794 -24.609 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe} + [O]N=O ^{-1} xc{pbe}"
4999 287.864 288.087 285.123 -115.860 169.262 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=CC(=[C][C](C1(C)O)N(=O)=O)N(=O)=O + O ^{-2}"
4303 -31.311 -31.556 -34.457 17.146 -17.311 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1}"
4302 16.262 18.607 29.679 -23.586 6.093 A + B --> AB "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=[CH](O)C(=C[C](C1(C)O)N(=O)=O)N(=O)=O ^{-2}"
800 -31.311 -31.556 -34.457 17.136 -17.321 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [OH] ^{-1} + [OH] ^{-1} + [OH] ^{-1} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1} + [OH] ^{-1} + [OH] ^{-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
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.