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 = Oc1n[nH]c(=O)[nH]1 theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 76332
Use id=% instead of esmiles to print other entries.
mformula = C2H3N3O2
iupac = 1,2,4-triazolidine-3,5-dione
PubChem = 72916
PubChem LCSS = 72916
cas = 3232-84-6
kegg = D92762
synonyms = Urazole; 1,2,4-Triazolidine-3,5-dione; 3232-84-6; Urazol; Urazole bicarbamide; Bicarbamimide; s-Triazole-2,5-diol; s-Triazole-3,5-diol; 3,5-Dihydroxy-1,2,4-triazole; UNII-U4VGB8C36D; NSC 1892; NSC 15394; U4VGB8C36D; 1H-1,2,4-Triazole-3,5(2H,4H)-dione; NSC1892; 1,4-Triazolidine-3,5-dione; 1H-1,4-Triazole-3,5(2H,4H)-dione; 1,2,4-Triazole-3,5-diol; EINECS 221-776-9; Bicarbamimide (VAN); Urazole, 97%; AI3-61104; SCHEMBL130780; CHEMBL1996517; DTXSID5062920; Tetrahydro-1,2,4-triazole-dione; 4h-1,2,4-triazole-3,5-diol; NSC-1892; NSC15394; ZINC6090867; MFCD00005225; NSC-15394; AKOS015913604; AS-59390; NCI60_001576; CS-0120009; U0045; D92762; 5-hydroxy-1,2-dihydro-3h-1,2,4-triazol-3-one; 5-hydroxy-2,4-dihydro-3h-1,2,4-triazol-3-one; J-640166; J-800168; Q27290691
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 = 76332
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-36601-2022-10-24-15:37:2 (download)
homo-restricted.cube-36601-2022-10-24-15:37:2 (download)
cosmo.xyz-36601-2022-10-24-15:37:2 (download)
mo_orbital_nwchemarrows-2025-4-21-18-50-188484.out-906522-2025-4-23-18:37:9 (download)
image_resset: api/image_reset/76332
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 6575.100000 seconds (0 days 1 hours 49 minutes 35 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76332
iupac = 1,2,4-triazolidine-3,5-dione
mformula = C2H3N3O2
inchi = InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
inchikey = UDATXMIGEVPXTR-UHFFFAOYSA-N
esmiles = Oc1n[nH]c(=O)[nH]1 theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -392.432252 Hartrees
enthalpy correct.= 0.076136 Hartrees
entropy = 76.762 cal/mol-K
solvation energy = -14.582 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.038 kcal/mol
Honig cavity dispersion = 5.892 kcal/mol
ASA solvent accesible surface area = 235.697 Angstrom2
ASA solvent accesible volume = 222.278 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 10
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.32972
2 Stretch C1 N3 1.35728
3 Stretch C1 N7 1.28587
4 Stretch O2 H8 0.96280
5 Stretch N3 C4 1.40103
6 Stretch N3 H9 1.00304
7 Stretch C4 O5 1.20870
8 Stretch C4 N6 1.36419
9 Stretch N6 N7 1.38138
10 Stretch N6 H10 1.00140
11 Bend O2 C1 N3 120.19542
12 Bend O2 C1 N7 126.47597
13 Bend N3 C1 N7 113.32853
14 Bend C1 O2 H8 107.58155
15 Bend C1 N3 C4 107.98015
16 Bend C1 N3 H9 127.50073
17 Bend C4 N3 H9 124.51665
18 Bend N3 C4 O5 128.12914
19 Bend N3 C4 N6 101.41464
20 Bend O5 C4 N6 130.45602
21 Bend C4 N6 N7 114.10359
22 Bend C4 N6 H10 125.36167
23 Bend N7 N6 H10 120.38026
24 Bend C1 N7 N6 103.16161
25 Dihedral C1 N3 C4 O5 179.32299
26 Dihedral C1 N3 C4 N6 -0.82631
27 Dihedral C1 N7 N6 C4 -0.96217
28 Dihedral C1 N7 N6 H10 -176.68158
29 Dihedral O2 C1 N3 C4 -179.78629
30 Dihedral O2 C1 N3 H9 -0.34229
31 Dihedral O2 C1 N7 N6 -179.53576
32 Dihedral N3 C1 O2 H8 179.49853
33 Dihedral N3 C1 N7 N6 0.36264
34 Dihedral N3 C4 N6 N7 1.11368
35 Dihedral N3 C4 N6 H10 176.58498
36 Dihedral C4 N3 C1 N7 0.30822
37 Dihedral O5 C4 N3 H9 -0.14167
38 Dihedral O5 C4 N6 N7 -179.04067
39 Dihedral O5 C4 N6 H10 -3.56937
40 Dihedral N6 C4 N3 H9 179.70903
41 Dihedral N7 C1 O2 H8 -0.60940
42 Dihedral N7 C1 N3 H9 179.75222
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 76332
iupac = 1,2,4-triazolidine-3,5-dione
mformula = C2H3N3O2
InChI = InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
smiles = Oc1n[nH]c(=O)[nH]1
esmiles = Oc1n[nH]c(=O)[nH]1 theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 65.45 eV
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--- -- ---
---- ----
---- ----
--- -- ---
---- ----
---- ----
---- ----
---- ----
- - - - --
---- ----
-- -- -- -
--- -- ---
---- ----
-- -- -- -
-- -- -- -
-- -- -- -
--- -- ---
--- -- ---
- - - - --
- - - - --
-- -- -- -
6 - - - -
--- -- ---
----------
- - - - --
7 - - - -
9 - - - -
8 - - - -
7 - - - -
-- -- -- - LUMO= 0.05 eV
HOMO= -6.75 eV ++++++++++
++++++++++
+++ ++ +++
++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++++++++++
++++++++++
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++++ ++++
-31.64 eV ++++++++++
spin eig occ ---------------------------- restricted -31.64 2.00 restricted -30.51 2.00 restricted -29.13 2.00 restricted -26.30 2.00 restricted -23.49 2.00 restricted -19.20 2.00 restricted -18.69 2.00 restricted -16.34 2.00 restricted -15.57 2.00 restricted -14.62 2.00 restricted -14.38 2.00 restricted -13.23 2.00 restricted -12.15 2.00 restricted -12.12 2.00 restricted -10.28 2.00 restricted -10.02 2.00 restricted -9.23 2.00 restricted -8.55 2.00 restricted -6.75 2.00 restricted 0.05 0.00 restricted 0.51 0.00 restricted 0.79 0.00 restricted 0.92 0.00 restricted 1.19 0.00 restricted 1.48 0.00 restricted 1.51 0.00 restricted 1.71 0.00 restricted 1.95 0.00 restricted 2.59 0.00 restricted 2.79 0.00 restricted 3.15 0.00 restricted 3.44 0.00 restricted 3.71 0.00 restricted 3.78 0.00 restricted 3.94 0.00 restricted 4.09 0.00 restricted 4.67 0.00 restricted 4.98 0.00 restricted 5.29 0.00 restricted 5.39 0.00 restricted 5.54 0.00 restricted 5.78 0.00 restricted 6.11 0.00 restricted 6.41 0.00 restricted 6.64 0.00 restricted 6.74 0.00 restricted 6.97 0.00 restricted 7.63 0.00 restricted 7.80 0.00 restricted 7.88 0.00 restricted 8.06 0.00 restricted 8.25 0.00 restricted 8.50 0.00 restricted 8.75 0.00 restricted 9.02 0.00 restricted 9.63 0.00 restricted 10.05 0.00 restricted 10.38 0.00 restricted 10.68 0.00 restricted 12.50 0.00 restricted 12.95 0.00 restricted 13.58 0.00 restricted 14.03 0.00 restricted 15.15 0.00 restricted 15.71 0.00 restricted 15.80 0.00 restricted 16.31 0.00 restricted 16.52 0.00 restricted 16.69 0.00 restricted 17.57 0.00 restricted 17.79 0.00 restricted 18.28 0.00 restricted 18.87 0.00 restricted 19.15 0.00 restricted 19.58 0.00 restricted 19.84 0.00 restricted 20.27 0.00 restricted 20.76 0.00 restricted 21.95 0.00 restricted 22.01 0.00 restricted 22.40 0.00 restricted 22.58 0.00 restricted 22.75 0.00 restricted 23.14 0.00 restricted 23.23 0.00 restricted 24.71 0.00 restricted 25.17 0.00 restricted 25.42 0.00 restricted 26.00 0.00 restricted 26.98 0.00 restricted 27.15 0.00 restricted 27.93 0.00 restricted 28.37 0.00 restricted 28.84 0.00 restricted 29.30 0.00 restricted 29.67 0.00 restricted 30.57 0.00 restricted 30.78 0.00 restricted 31.60 0.00 restricted 32.03 0.00 restricted 32.32 0.00 restricted 32.85 0.00 restricted 33.27 0.00 restricted 34.97 0.00 restricted 35.77 0.00 restricted 36.44 0.00 restricted 37.02 0.00 restricted 38.13 0.00 restricted 38.41 0.00 restricted 38.67 0.00 restricted 39.25 0.00 restricted 40.27 0.00 restricted 41.20 0.00 restricted 41.66 0.00 restricted 41.79 0.00 restricted 42.11 0.00 restricted 42.51 0.00 restricted 43.10 0.00 restricted 44.34 0.00 restricted 45.81 0.00 restricted 46.28 0.00 restricted 49.00 0.00 restricted 49.32 0.00 restricted 50.75 0.00 restricted 52.42 0.00 restricted 52.98 0.00 restricted 54.22 0.00 restricted 54.32 0.00 restricted 55.12 0.00 restricted 55.59 0.00 restricted 57.18 0.00 restricted 58.14 0.00 restricted 58.71 0.00 restricted 59.27 0.00 restricted 59.98 0.00 restricted 61.03 0.00 restricted 64.57 0.00 restricted 65.45 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 30 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 24.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 24.00 6.00 24.00 50.00 24.00 6.00 24.00 100.00 23.90 5.90 24.00 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 = 43.474 kcal/mol ( 0.069281) vibrational contribution to enthalpy correction = 45.407 kcal/mol ( 0.072361) vibrational contribution to Entropy = 10.280 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 = 0.072362 kcal/mol ( 45.408 kcal/mol)
- model vibrational DOS enthalpy correction = 0.072361 kcal/mol ( 45.407 kcal/mol)
- vibrational DOS Entropy = 0.000016 ( 10.292 cal/mol-k)
- model vibrational DOS Entropy = 0.000016 ( 10.290 cal/mol-k)
- original gas Energy = -392.432252 (-246254.954 kcal/mol)
- original gas Enthalpy = -392.356116 (-246207.178 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -392.356115 (-246207.177 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -392.356117 (-246207.178 kcal/mol, delta= -0.000)
- original gas Entropy = 0.000122 ( 76.762 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.774 cal/mol-k,delta= 0.012)
- model DOS gas Entropy = 0.000122 ( 76.772 cal/mol-k,delta= 0.010)
- original gas Free Energy = -392.392589 (-246230.065 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -392.392593 (-246230.068 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -392.392593 (-246230.068 kcal/mol, delta= -0.003)
- original sol Free Energy = -392.415826 (-246244.646 kcal/mol)
- unadjusted DOS sol Free Energy = -392.415830 (-246244.649 kcal/mol)
- model DOS sol Free Energy = -392.415831 (-246244.649 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.072390 kcal/mol ( 45.425 kcal/mol)
- model vibrational DOS enthalpy correction = 0.072395 kcal/mol ( 45.428 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.618 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.624 cal/mol-k)
- original gas Energy = -392.432252 (-246254.954 kcal/mol)
- original gas Enthalpy = -392.356116 (-246207.178 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -392.356087 (-246207.160 kcal/mol, delta= 0.018)
- model DOS gas Enthalpy = -392.356083 (-246207.157 kcal/mol, delta= 0.021)
- original gas Entropy = 0.000122 ( 76.762 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000123 ( 77.100 cal/mol-k,delta= 0.338)
- model DOS gas Entropy = 0.000123 ( 77.105 cal/mol-k,delta= 0.343)
- original gas Free Energy = -392.392589 (-246230.065 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -392.392720 (-246230.147 kcal/mol, delta= -0.082)
- model DOS gas Free Energy = -392.392718 (-246230.146 kcal/mol, delta= -0.081)
- original sol Free Energy = -392.415826 (-246244.646 kcal/mol)
- unadjusted DOS sol Free Energy = -392.415957 (-246244.729 kcal/mol)
- model DOS sol Free Energy = -392.415955 (-246244.728 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.072403 kcal/mol ( 45.434 kcal/mol)
- model vibrational DOS enthalpy correction = 0.072519 kcal/mol ( 45.506 kcal/mol)
- vibrational DOS Entropy = 0.000018 ( 11.073 cal/mol-k)
- model vibrational DOS Entropy = 0.000018 ( 11.220 cal/mol-k)
- original gas Energy = -392.432252 (-246254.954 kcal/mol)
- original gas Enthalpy = -392.356116 (-246207.178 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -392.356074 (-246207.152 kcal/mol, delta= 0.027)
- model DOS gas Enthalpy = -392.355959 (-246207.079 kcal/mol, delta= 0.099)
- original gas Entropy = 0.000122 ( 76.762 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000124 ( 77.554 cal/mol-k,delta= 0.792)
- model DOS gas Entropy = 0.000124 ( 77.702 cal/mol-k,delta= 0.940)
- original gas Free Energy = -392.392589 (-246230.065 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -392.392923 (-246230.275 kcal/mol, delta= -0.210)
- model DOS gas Free Energy = -392.392877 (-246230.246 kcal/mol, delta= -0.181)
- original sol Free Energy = -392.415826 (-246244.646 kcal/mol)
- unadjusted DOS sol Free Energy = -392.416160 (-246244.856 kcal/mol)
- model DOS sol Free Energy = -392.416114 (-246244.828 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.013
2 -0.000 0.062
3 0.000 0.229
4 0.000 0.066
5 0.000 0.212
6 0.000 0.039
7 133.420 3.446
8 252.050 0.868
9 371.560 0.910
10 401.070 15.400
11 416.510 15.865
12 467.470 12.354
13 546.140 5.515
14 669.470 0.779
15 699.370 0.061
16 764.610 0.795
17 797.640 1.388
18 1010.780 3.429
19 1058.620 4.726
20 1130.130 5.463
21 1231.760 12.197
22 1286.380 1.520
23 1318.090 5.631
24 1411.260 1.346
25 1600.050 19.502
26 1720.490 48.737
27 1857.090 92.862
28 3710.880 14.623
29 3731.760 21.858
30 3838.630 10.106
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = UDATXMIGEVPXTR-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
14636 -53.894 -53.633 -56.633 0.000 -56.633 AB + C --> AC + B "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=c1nc(O)[nH][nH]1 theory{pspw4} xc{pbe0} + O=N[O-] theory{pspw4} xc{pbe0}"
14635 -47.215 -46.841 -49.452 0.000 -49.452 AB + C --> AC + B "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} + [OH-] theory{pspw4} --> O=c1nc(O)[nH][nH]1 theory{pspw4} + O=N[O-] theory{pspw4}"
14634 -61.391 -60.983 -63.716 26.525 -37.192 AB + C --> AC + B "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe0} + [OH-] xc{pbe0} --> O=c1nc(O)[nH][nH]1 xc{pbe0} + O=N[O-] xc{pbe0}"
14633 -83.281 -83.030 -86.295 27.843 -58.452 AB + C --> AC + B "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1nc(O)[nH][nH]1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
14623 -50.945 -50.818 -53.858 23.536 -30.322 AB + C --> AC + B "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe} + [OH-] xc{pbe} --> O=c1nc(O)[nH][nH]1 xc{pbe} + O=N[O-] xc{pbe}"
51 -56.165 -55.985 -59.134 23.113 -36.021 AB + C --> AC + B "O=c1[nH]nc(N(=O)=O)[nH]1 + [OH-] --> O=c1[nH]nc(O)[nH]1 + O=N[O-]"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
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nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
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submitmachines: :submitmachines
useallentries
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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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findreplace: old text | new text :findreplace
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fetchnwjob: :fetchnwjob
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printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
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printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
request_table:
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