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 = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 60781
Use id=% instead of esmiles to print other entries.
mformula = C7H7N3O7
iupac = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
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- OECD eChemPortal
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 60781
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-161249-2021-4-29-20:37:2 (download)
density.cube-161249-2021-4-29-20:37:2 (download)
homo-restricted.cube-161249-2021-4-29-20:37:2 (download)
image_resset: api/image_reset/60781
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 41102.200000 seconds (0 days 11 hours 25 minutes 2 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60781
iupac = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
mformula = C7H7N3O7
inchi = InChI=1S/C7H7N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11,14H,1H3/t7-/m0/s1
inchikey = ANUUVITZLLMAAE-ZETCQYMHSA-N
esmiles = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -185.419129 Hartrees
enthalpy correct.= 0.174805 Hartrees
entropy = 111.011 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.777 kcal/mol
Honig cavity dispersion = 9.586 kcal/mol
ASA solvent accesible surface area = 383.426 Angstrom2
ASA solvent accesible volume = 365.684 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 24
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.23096
2 Stretch N2 O3 1.22889
3 Stretch N2 C4 1.46302
4 Stretch C4 C5 1.43623
5 Stretch C4 C11 1.36142
6 Stretch C5 C6 1.49109
7 Stretch C5 C7 1.36607
8 Stretch C6 H19 1.07732
9 Stretch C6 H20 1.08249
10 Stretch C6 H21 1.07611
11 Stretch C7 C8 1.49987
12 Stretch C7 N16 1.44215
13 Stretch C8 H9 1.09069
14 Stretch C8 C10 1.48714
15 Stretch C8 O15 1.45479
16 Stretch C10 C11 1.38409
17 Stretch C10 N12 1.35634
18 Stretch C11 H22 1.07209
19 Stretch N12 O13 1.21230
20 Stretch N12 O14 1.38922
21 Stretch O14 H23 0.99291
22 Stretch O15 H24 0.96291
23 Stretch N16 O17 1.22685
24 Stretch N16 O18 1.25366
25 Bend O1 N2 O3 125.25102
26 Bend O1 N2 C4 117.09174
27 Bend O3 N2 C4 117.61325
28 Bend N2 C4 C5 121.00041
29 Bend N2 C4 C11 115.29226
30 Bend C5 C4 C11 123.64874
31 Bend C4 C5 C6 120.11210
32 Bend C4 C5 C7 116.10454
33 Bend C6 C5 C7 123.64583
34 Bend C5 C6 H19 110.65761
35 Bend C5 C6 H20 110.82035
36 Bend C5 C6 H21 111.11850
37 Bend H19 C6 H20 107.06232
38 Bend H19 C6 H21 109.98824
39 Bend H20 C6 H21 107.05194
40 Bend C5 C7 C8 125.47374
41 Bend C5 C7 N16 122.36512
42 Bend C8 C7 N16 112.15890
43 Bend C7 C8 H9 108.61426
44 Bend C7 C8 C10 111.84223
45 Bend C7 C8 O15 112.66416
46 Bend H9 C8 C10 109.89948
47 Bend H9 C8 O15 106.86627
48 Bend C10 C8 O15 106.82068
49 Bend C8 C10 C11 122.26860
50 Bend C8 C10 N12 118.78756
51 Bend C11 C10 N12 118.92399
52 Bend C4 C11 C10 120.50750
53 Bend C4 C11 H22 119.77789
54 Bend C10 C11 H22 119.71461
55 Bend C10 N12 O13 127.27752
56 Bend C10 N12 O14 116.59292
57 Bend O13 N12 O14 116.12757
58 Bend N12 O14 H23 104.23483
59 Bend C8 O15 H24 103.45044
60 Bend C7 N16 O17 120.89593
61 Bend C7 N16 O18 116.32468
62 Bend O17 N16 O18 122.73168
63 Dihedral O1 N2 C4 C5 35.33558
64 Dihedral O1 N2 C4 C11 -141.97931
65 Dihedral N2 C4 C5 C6 9.61985
66 Dihedral N2 C4 C5 C7 -174.48910
67 Dihedral N2 C4 C11 C10 175.68017
68 Dihedral N2 C4 C11 H22 -4.30447
69 Dihedral O3 N2 C4 C5 -146.94868
70 Dihedral O3 N2 C4 C11 35.73642
71 Dihedral C4 C5 C6 H19 24.86826
72 Dihedral C4 C5 C6 H20 -93.74211
73 Dihedral C4 C5 C6 H21 147.36408
74 Dihedral C4 C5 C7 C8 -4.16441
75 Dihedral C4 C5 C7 N16 175.24874
76 Dihedral C4 C11 C10 C8 1.89984
77 Dihedral C4 C11 C10 N12 -179.74160
78 Dihedral C5 C4 C11 C10 -1.55495
79 Dihedral C5 C4 C11 H22 178.46041
80 Dihedral C5 C7 C8 H9 125.79825
81 Dihedral C5 C7 C8 C10 4.33573
82 Dihedral C5 C7 C8 O15 -116.01032
83 Dihedral C5 C7 N16 O17 -16.90006
84 Dihedral C5 C7 N16 O18 165.54505
85 Dihedral C6 C5 C4 C11 -173.29669
86 Dihedral C6 C5 C7 C8 171.56561
87 Dihedral C6 C5 C7 N16 -9.02124
88 Dihedral C7 C5 C4 C11 2.59437
89 Dihedral C7 C5 C6 H19 -150.69881
90 Dihedral C7 C5 C6 H20 90.69082
91 Dihedral C7 C5 C6 H21 -28.20299
92 Dihedral C7 C8 C10 C11 -3.00726
93 Dihedral C7 C8 C10 N12 178.63202
94 Dihedral C7 C8 O15 H24 -60.18330
95 Dihedral C8 C7 N16 O17 162.58391
96 Dihedral C8 C7 N16 O18 -14.97098
97 Dihedral C8 C10 C11 H22 -178.11551
98 Dihedral C8 C10 N12 O13 -172.16441
99 Dihedral C8 C10 N12 O14 7.29981
100 Dihedral H9 C8 C7 N16 -53.66654
101 Dihedral H9 C8 C10 C11 -123.72517
102 Dihedral H9 C8 C10 N12 57.91411
103 Dihedral H9 C8 O15 H24 59.02951
104 Dihedral C10 C8 C7 N16 -175.12906
105 Dihedral C10 C8 O15 H24 176.62477
106 Dihedral C10 N12 O14 H23 25.23549
107 Dihedral C11 C10 C8 O15 120.69382
108 Dihedral C11 C10 N12 O13 9.41922
109 Dihedral C11 C10 N12 O14 -171.11656
110 Dihedral N12 C10 C8 O15 -57.66690
111 Dihedral N12 C10 C11 H22 0.24306
112 Dihedral O13 N12 O14 H23 -155.23936
113 Dihedral O15 C8 C7 N16 64.52489
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60781
iupac = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
mformula = C7H7N3O7
InChI = InChI=1S/C7H7N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11,14H,1H3/t7-/m0/s1
smiles = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
esmiles = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- -0.28 eV
--- -- ---
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---------- LUMO= -4.77 eV
HOMO= -6.43 eV ++++++++++
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-31.59 eV +++ ++ +++
spin eig occ ---------------------------- restricted -6.43 2.00 restricted -7.35 2.00 restricted -7.42 2.00 restricted -7.73 2.00 restricted -7.93 2.00 restricted -8.10 2.00 restricted -8.16 2.00 restricted -8.19 2.00 restricted -8.29 2.00 restricted -8.37 2.00 restricted -9.13 2.00 restricted -9.71 2.00 restricted -10.18 2.00 restricted -10.33 2.00 restricted -10.80 2.00 restricted -11.15 2.00 restricted -11.39 2.00 restricted -11.56 2.00 restricted -12.70 2.00 restricted -12.76 2.00 restricted -13.33 2.00 restricted -13.39 2.00 restricted -13.46 2.00 restricted -13.65 2.00 restricted -13.66 2.00 restricted -13.88 2.00 restricted -14.05 2.00 restricted -14.33 2.00 restricted -14.73 2.00 restricted -14.98 2.00 restricted -15.54 2.00 restricted -16.89 2.00 restricted -17.63 2.00 restricted -18.54 2.00 restricted -19.13 2.00 restricted -19.85 2.00 restricted -21.48 2.00 restricted -22.39 2.00 restricted -23.57 2.00 restricted -26.74 2.00 restricted -27.01 2.00 restricted -27.17 2.00 restricted -27.78 2.00 restricted -31.44 2.00 restricted -31.46 2.00 restricted -31.59 2.00 restricted -0.28 0.00 restricted -0.62 0.00 restricted -0.72 0.00 restricted -1.20 0.00 restricted -1.73 0.00 restricted -3.06 0.00 restricted -3.98 0.00 restricted -4.77 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 72 Total number of negative frequencies = 1 - w_negative = -54.8 cm-1 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 66.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 65.00 17.00 66.00 50.00 64.75 16.75 66.00 100.00 64.39 16.39 66.00 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 = 101.152 kcal/mol ( 0.161196) vibrational contribution to enthalpy correction = 107.323 kcal/mol ( 0.171029) vibrational contribution to Entropy = 35.770 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 = 0.171033 kcal/mol ( 107.325 kcal/mol)
- model vibrational DOS enthalpy correction = 0.172151 kcal/mol ( 108.026 kcal/mol)
- vibrational DOS Entropy = 0.000057 ( 35.899 cal/mol-k)
- model vibrational DOS Entropy = 0.000060 ( 37.681 cal/mol-k)
- original gas Energy = -185.419129 (-116352.259 kcal/mol)
- original gas Enthalpy = -185.244324 (-116242.567 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -185.244320 (-116242.565 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -185.243203 (-116241.864 kcal/mol, delta= 0.704)
- original gas Entropy = 0.000177 ( 111.011 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000177 ( 111.140 cal/mol-k,delta= 0.129)
- model DOS gas Entropy = 0.000180 ( 112.923 cal/mol-k,delta= 1.912)
- original gas Free Energy = -185.297069 (-116275.665 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -185.297126 (-116275.701 kcal/mol, delta= -0.036)
- model DOS gas Free Energy = -185.296856 (-116275.532 kcal/mol, delta= 0.134)
- original sol Free Energy = -185.297069 (-116275.665 kcal/mol)
- unadjusted DOS sol Free Energy = -185.297126 (-116275.701 kcal/mol)
- model DOS sol Free Energy = -185.296856 (-116275.532 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.170916 kcal/mol ( 107.251 kcal/mol)
- model vibrational DOS enthalpy correction = 0.172320 kcal/mol ( 108.133 kcal/mol)
- vibrational DOS Entropy = 0.000057 ( 35.841 cal/mol-k)
- model vibrational DOS Entropy = 0.000061 ( 38.086 cal/mol-k)
- original gas Energy = -185.419129 (-116352.259 kcal/mol)
- original gas Enthalpy = -185.244324 (-116242.567 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -185.244437 (-116242.639 kcal/mol, delta= -0.071)
- model DOS gas Enthalpy = -185.243033 (-116241.757 kcal/mol, delta= 0.810)
- original gas Entropy = 0.000177 ( 111.011 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000177 ( 111.082 cal/mol-k,delta= 0.071)
- model DOS gas Entropy = 0.000181 ( 113.328 cal/mol-k,delta= 2.317)
- original gas Free Energy = -185.297069 (-116275.665 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -185.297216 (-116275.758 kcal/mol, delta= -0.092)
- model DOS gas Free Energy = -185.296879 (-116275.546 kcal/mol, delta= 0.119)
- original sol Free Energy = -185.297069 (-116275.665 kcal/mol)
- unadjusted DOS sol Free Energy = -185.297216 (-116275.758 kcal/mol)
- model DOS sol Free Energy = -185.296879 (-116275.546 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.170864 kcal/mol ( 107.219 kcal/mol)
- model vibrational DOS enthalpy correction = 0.172696 kcal/mol ( 108.368 kcal/mol)
- vibrational DOS Entropy = 0.000058 ( 36.128 cal/mol-k)
- model vibrational DOS Entropy = 0.000062 ( 39.077 cal/mol-k)
- original gas Energy = -185.419129 (-116352.259 kcal/mol)
- original gas Enthalpy = -185.244324 (-116242.567 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -185.244489 (-116242.671 kcal/mol, delta= -0.104)
- model DOS gas Enthalpy = -185.242658 (-116241.522 kcal/mol, delta= 1.046)
- original gas Entropy = 0.000177 ( 111.011 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000177 ( 111.370 cal/mol-k,delta= 0.359)
- model DOS gas Entropy = 0.000182 ( 114.318 cal/mol-k,delta= 3.307)
- original gas Free Energy = -185.297069 (-116275.665 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -185.297404 (-116275.876 kcal/mol, delta= -0.211)
- model DOS gas Free Energy = -185.296974 (-116275.606 kcal/mol, delta= 0.060)
- original sol Free Energy = -185.297069 (-116275.665 kcal/mol)
- unadjusted DOS sol Free Energy = -185.297404 (-116275.876 kcal/mol)
- model DOS sol Free Energy = -185.296974 (-116275.606 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -54.770 0.607
2 -0.000 0.148
3 -0.000 0.411
4 -0.000 1.097
5 -0.000 0.501
6 -0.000 1.133
7 0.000 0.323
8 35.670 0.107
9 115.650 0.249
10 172.820 1.277
11 183.380 0.177
12 208.850 0.835
13 216.690 0.456
14 246.130 0.412
15 272.100 1.768
16 306.590 0.998
17 310.290 0.514
18 324.740 0.144
19 348.150 0.666
20 388.760 1.611
21 404.560 1.735
22 417.900 0.211
23 480.750 0.556
24 498.440 0.602
25 563.360 0.122
26 571.390 0.345
27 607.470 0.659
28 616.060 3.159
29 669.970 0.298
30 690.540 2.783
31 708.810 6.486
32 727.390 3.568
33 735.630 13.562
34 760.870 1.175
35 777.440 9.115
36 783.130 1.666
37 806.360 0.154
38 866.340 1.417
39 887.810 5.698
40 910.620 19.517
41 926.230 2.509
42 1010.190 14.172
43 1033.180 11.307
44 1053.350 7.048
45 1061.940 2.432
46 1098.070 4.042
47 1129.670 0.137
48 1192.780 8.650
49 1246.950 31.295
50 1259.180 23.963
51 1282.960 63.284
52 1313.320 34.131
53 1324.510 4.002
54 1364.050 6.483
55 1370.200 6.666
56 1398.690 26.572
57 1438.020 26.159
58 1452.670 4.109
59 1462.140 9.706
60 1470.560 18.588
61 1480.100 14.740
62 1511.200 36.801
63 1546.480 11.700
64 1612.010 55.042
65 1648.640 75.400
66 2909.630 84.726
67 2930.650 4.199
68 2968.720 2.794
69 3082.390 0.146
70 3112.230 0.505
71 3131.170 4.895
72 3354.240 37.535
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ANUUVITZLLMAAE-ZETCQYMHSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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frequencies: :frequencies
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xyzfile: :xyzfile
alleigs: :alleigs
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energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
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