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]1NNC(=O)N1O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} are: 76337
Use id=% instead of esmiles to print other entries.
mformula = C2H3N4O4
iupac = O=N(=O)[C]1NNC(=O)N1O anion
Search Links to Other Online Resources (may not be available):
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 76337
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-88559-2022-10-26-2:37:1 (download)
homo-restricted.cube-88559-2022-10-26-2:37:1 (download)
lumo-restricted.cube-88559-2022-10-26-2:37:1 (download)
image_resset: api/image_reset/76337
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 9943.500000 seconds (0 days 2 hours 45 minutes 43 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76337
iupac = O=N(=O)[C]1NNC(=O)N1O anion
mformula = C2H3N4O4
inchi = InChI=1S/C2H3N4O4/c7-2-4-3-1(5(2)8)6(9)10/h3,8H,(H,4,7)
inchikey = RTCOWOFYZXEDGH-UHFFFAOYSA-N
esmiles = O=N(=O)[C]1NNC(=O)N1O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = -1 1
energy = -116.742276 Hartrees
enthalpy correct.= 0.087551 Hartrees
entropy = 88.120 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.277 kcal/mol
Honig cavity dispersion = 7.084 kcal/mol
ASA solvent accesible surface area = 283.352 Angstrom2
ASA solvent accesible volume = 269.488 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 13
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.22945
2 Stretch C2 N3 1.40408
3 Stretch C2 N11 1.35836
4 Stretch N3 H4 1.00640
5 Stretch N3 N5 1.45282
6 Stretch N5 H6 1.00570
7 Stretch N5 C7 1.43368
8 Stretch C7 N8 1.39099
9 Stretch C7 N11 1.40344
10 Stretch N8 O9 1.26136
11 Stretch N8 O10 1.26168
12 Stretch N11 O12 1.44206
13 Stretch O12 H13 0.96245
14 Bend O1 C2 N3 126.99195
15 Bend O1 C2 N11 126.15703
16 Bend N3 C2 N11 106.78240
17 Bend C2 N3 H4 115.43955
18 Bend C2 N3 N5 108.60482
19 Bend H4 N3 N5 112.97155
20 Bend N3 N5 H6 104.63413
21 Bend N3 N5 C7 105.30538
22 Bend H6 N5 C7 111.62990
23 Bend N5 C7 N8 117.69882
24 Bend N5 C7 N11 106.11384
25 Bend N8 C7 N11 116.20959
26 Bend C7 N8 O9 118.40195
27 Bend C7 N8 O10 119.04392
28 Bend O9 N8 O10 122.27748
29 Bend C2 N11 C7 112.19770
30 Bend C2 N11 O12 115.02241
31 Bend C7 N11 O12 122.46280
32 Bend N11 O12 H13 99.63622
33 Dihedral O1 C2 N3 H4 62.20222
34 Dihedral O1 C2 N3 N5 -169.76315
35 Dihedral O1 C2 N11 C7 175.56610
36 Dihedral O1 C2 N11 O12 29.44342
37 Dihedral C2 N3 N5 H6 107.64472
38 Dihedral C2 N3 N5 C7 -10.15857
39 Dihedral C2 N11 C7 N5 -4.82694
40 Dihedral C2 N11 C7 N8 128.13355
41 Dihedral C2 N11 O12 H13 -26.96869
42 Dihedral N3 C2 N11 C7 -1.58380
43 Dihedral N3 C2 N11 O12 -147.70648
44 Dihedral N3 N5 C7 N8 -123.22041
45 Dihedral N3 N5 C7 N11 8.91497
46 Dihedral H4 N3 C2 N11 -120.67889
47 Dihedral H4 N3 N5 H6 -122.93699
48 Dihedral H4 N3 N5 C7 119.25972
49 Dihedral N5 N3 C2 N11 7.35574
50 Dihedral N5 C7 N8 O9 153.78726
51 Dihedral N5 C7 N8 O10 -32.11458
52 Dihedral N5 C7 N11 O12 138.40032
53 Dihedral H6 N5 C7 N8 123.80665
54 Dihedral H6 N5 C7 N11 -104.05797
55 Dihedral C7 N11 O12 H13 -169.25717
56 Dihedral N8 C7 N11 O12 -88.63920
57 Dihedral O9 N8 C7 N11 26.35476
58 Dihedral O10 N8 C7 N11 -159.54707
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 76337
iupac = O=N(=O)[C]1NNC(=O)N1O anion
mformula = C2H3N4O4
InChI = InChI=1S/C2H3N4O4/c7-2-4-3-1(5(2)8)6(9)10/h3,8H,(H,4,7)
smiles = O=N(=O)[C]1NNC(=O)N1O
esmiles = O=N(=O)[C]1NNC(=O)N1O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = -1
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
- - - - -- 2.83 eV
---- ----
---------- LUMO= 1.64 eV
HOMO= -0.30 eV ++++++++++
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-24.87 eV ++++++++++
spin eig occ ---------------------------- restricted -0.30 2.00 restricted -1.15 2.00 restricted -1.90 2.00 restricted -2.00 2.00 restricted -2.17 2.00 restricted -2.45 2.00 restricted -3.14 2.00 restricted -4.20 2.00 restricted -4.70 2.00 restricted -6.20 2.00 restricted -6.74 2.00 restricted -6.97 2.00 restricted -7.06 2.00 restricted -7.63 2.00 restricted -8.11 2.00 restricted -8.43 2.00 restricted -9.17 2.00 restricted -9.94 2.00 restricted -10.81 2.00 restricted -11.80 2.00 restricted -14.32 2.00 restricted -16.77 2.00 restricted -17.95 2.00 restricted -20.31 2.00 restricted -21.49 2.00 restricted -22.24 2.00 restricted -23.89 2.00 restricted -24.87 2.00 restricted 2.83 0.00 restricted 2.78 0.00 restricted 2.71 0.00 restricted 2.68 0.00 restricted 2.55 0.00 restricted 2.46 0.00 restricted 2.42 0.00 restricted 1.64 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 39 Total number of negative frequencies = 0 Number of lowest frequencies = 9 (frequency threshold = 500 ) Exact dos norm = 33.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 33.00 9.01 33.00 50.00 33.00 9.00 33.00 100.00 32.84 8.84 33.00 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 = 49.248 kcal/mol ( 0.078482) vibrational contribution to enthalpy correction = 52.570 kcal/mol ( 0.083776) vibrational contribution to Entropy = 18.012 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 = 0.083778 kcal/mol ( 52.571 kcal/mol)
- model vibrational DOS enthalpy correction = 0.083780 kcal/mol ( 52.573 kcal/mol)
- vibrational DOS Entropy = 0.000029 ( 18.033 cal/mol-k)
- model vibrational DOS Entropy = 0.000029 ( 18.036 cal/mol-k)
- original gas Energy = -116.742276 (-73256.884 kcal/mol)
- original gas Enthalpy = -116.654725 (-73201.944 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -116.654723 (-73201.943 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -116.654721 (-73201.942 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000140 ( 88.120 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000140 ( 88.140 cal/mol-k,delta= 0.020)
- model DOS gas Entropy = 0.000140 ( 88.144 cal/mol-k,delta= 0.024)
- original gas Free Energy = -116.696594 (-73228.217 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -116.696601 (-73228.222 kcal/mol, delta= -0.005)
- model DOS gas Free Energy = -116.696600 (-73228.222 kcal/mol, delta= -0.004)
- original sol Free Energy = -116.696594 (-73228.217 kcal/mol)
- unadjusted DOS sol Free Energy = -116.696601 (-73228.222 kcal/mol)
- model DOS sol Free Energy = -116.696600 (-73228.222 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.083825 kcal/mol ( 52.601 kcal/mol)
- model vibrational DOS enthalpy correction = 0.083830 kcal/mol ( 52.604 kcal/mol)
- vibrational DOS Entropy = 0.000030 ( 18.590 cal/mol-k)
- model vibrational DOS Entropy = 0.000030 ( 18.597 cal/mol-k)
- original gas Energy = -116.742276 (-73256.884 kcal/mol)
- original gas Enthalpy = -116.654725 (-73201.944 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -116.654675 (-73201.913 kcal/mol, delta= 0.031)
- model DOS gas Enthalpy = -116.654671 (-73201.911 kcal/mol, delta= 0.034)
- original gas Entropy = 0.000140 ( 88.120 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000141 ( 88.697 cal/mol-k,delta= 0.577)
- model DOS gas Entropy = 0.000141 ( 88.704 cal/mol-k,delta= 0.584)
- original gas Free Energy = -116.696594 (-73228.217 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -116.696818 (-73228.359 kcal/mol, delta= -0.141)
- model DOS gas Free Energy = -116.696817 (-73228.358 kcal/mol, delta= -0.140)
- original sol Free Energy = -116.696594 (-73228.217 kcal/mol)
- unadjusted DOS sol Free Energy = -116.696818 (-73228.359 kcal/mol)
- model DOS sol Free Energy = -116.696817 (-73228.358 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.083847 kcal/mol ( 52.615 kcal/mol)
- model vibrational DOS enthalpy correction = 0.084028 kcal/mol ( 52.728 kcal/mol)
- vibrational DOS Entropy = 0.000031 ( 19.637 cal/mol-k)
- model vibrational DOS Entropy = 0.000032 ( 19.923 cal/mol-k)
- original gas Energy = -116.742276 (-73256.884 kcal/mol)
- original gas Enthalpy = -116.654725 (-73201.944 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -116.654654 (-73201.900 kcal/mol, delta= 0.045)
- model DOS gas Enthalpy = -116.654473 (-73201.786 kcal/mol, delta= 0.158)
- original gas Entropy = 0.000140 ( 88.120 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000143 ( 89.744 cal/mol-k,delta= 1.624)
- model DOS gas Entropy = 0.000143 ( 90.030 cal/mol-k,delta= 1.910)
- original gas Free Energy = -116.696594 (-73228.217 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -116.697294 (-73228.657 kcal/mol, delta= -0.440)
- model DOS gas Free Energy = -116.697249 (-73228.629 kcal/mol, delta= -0.412)
- original sol Free Energy = -116.696594 (-73228.217 kcal/mol)
- unadjusted DOS sol Free Energy = -116.697294 (-73228.657 kcal/mol)
- model DOS sol Free Energy = -116.697249 (-73228.629 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.099
2 -0.000 0.264
3 -0.000 0.267
4 -0.000 0.049
5 0.000 0.264
6 0.000 0.126
7 133.850 3.059
8 172.010 1.753
9 207.490 0.302
10 257.720 4.405
11 293.850 5.350
12 333.450 0.434
13 381.810 4.100
14 410.500 5.584
15 446.150 1.195
16 543.350 1.499
17 589.000 0.754
18 613.750 4.351
19 659.540 5.101
20 717.880 3.332
21 734.900 14.574
22 742.160 5.321
23 774.630 8.283
24 850.830 15.498
25 927.860 17.117
26 1045.940 10.713
27 1068.840 4.778
28 1164.590 9.974
29 1178.190 3.088
30 1295.930 45.545
31 1331.300 6.604
32 1347.420 60.891
33 1366.440 23.754
34 1477.550 1.323
35 1498.580 7.807
36 1680.160 99.520
37 3386.500 2.597
38 3402.010 7.315
39 3431.680 3.009
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RTCOWOFYZXEDGH-UHFFFAOYSA-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
...
: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:
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