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{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 76331
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 = 76331
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-532315-2022-10-24-13:37:3 (download)
homo-restricted.cube-532315-2022-10-24-13:37:3 (download)
cosmo.xyz-532315-2022-10-24-13:37:3 (download)
mo_orbital_nwchemarrows-2025-2-10-20-1-187420.out-750024-2025-2-10-20:38:13 (download)
image_resset: api/image_reset/76331
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 5377.100000 seconds (0 days 1 hours 29 minutes 37 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76331
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{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -392.709156 Hartrees
enthalpy correct.= 0.076310 Hartrees
entropy = 76.217 cal/mol-K
solvation energy = -14.691 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.039 kcal/mol
Honig cavity dispersion = 5.894 kcal/mol
ASA solvent accesible surface area = 235.769 Angstrom2
ASA solvent accesible volume = 222.328 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 1.33258
2 Stretch C1 N3 1.36179
3 Stretch C1 N7 1.28276
4 Stretch O2 H8 0.96387
5 Stretch N3 C4 1.40325
6 Stretch N3 H9 1.00446
7 Stretch C4 O5 1.20637
8 Stretch C4 N6 1.36613
9 Stretch N6 N7 1.38729
10 Stretch N6 H10 1.00266
11 Bend O2 C1 N3 119.86927
12 Bend O2 C1 N7 126.63610
13 Bend N3 C1 N7 113.49455
14 Bend C1 O2 H8 107.93458
15 Bend C1 N3 C4 107.82959
16 Bend C1 N3 H9 127.35446
17 Bend C4 N3 H9 124.81247
18 Bend N3 C4 O5 128.10176
19 Bend N3 C4 N6 101.52356
20 Bend O5 C4 N6 130.37451
21 Bend C4 N6 N7 113.93227
22 Bend C4 N6 H10 125.40439
23 Bend N7 N6 H10 120.50875
24 Bend C1 N7 N6 103.20861
25 Dihedral C1 N3 C4 O5 179.29644
26 Dihedral C1 N3 C4 N6 -0.83872
27 Dihedral C1 N7 N6 C4 -0.94532
28 Dihedral C1 N7 N6 H10 -176.66446
29 Dihedral O2 C1 N3 C4 -179.76741
30 Dihedral O2 C1 N3 H9 -0.42532
31 Dihedral O2 C1 N7 N6 -179.55410
32 Dihedral N3 C1 O2 H8 -179.85809
33 Dihedral N3 C1 N7 N6 0.33904
34 Dihedral N3 C4 N6 N7 1.11027
35 Dihedral N3 C4 N6 H10 176.58486
36 Dihedral C4 N3 C1 N7 0.33147
37 Dihedral O5 C4 N3 H9 -0.06659
38 Dihedral O5 C4 N6 N7 -179.02934
39 Dihedral O5 C4 N6 H10 -3.55476
40 Dihedral N6 C4 N3 H9 179.79825
41 Dihedral N7 C1 O2 H8 0.02890
42 Dihedral N7 C1 N3 H9 179.67356
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 76331
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{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 65.63 eV
----------
--- -- ---
---- ----
-- -- -- -
---- ----
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---- ----
---- ----
----------
- - - - --
---- ----
-- -- -- -
--- -- ---
----------
- - - - --
--- -- ---
- - - - --
--- -- ---
--- -- ---
6 - - - -
-- -- -- -
- - - - --
- - - - --
-- -- -- -
----------
-- -- -- -
8 - - - -
7 - - - -
9 - - - -
7 - - - -
- - - - -- LUMO= -0.02 eV
HOMO= -8.06 eV ++++++++++
++++ ++++
++++ ++++
++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++ ++++
-34.11 eV ++++++++++
spin eig occ ---------------------------- restricted -34.11 2.00 restricted -33.00 2.00 restricted -31.53 2.00 restricted -28.45 2.00 restricted -25.60 2.00 restricted -20.97 2.00 restricted -20.44 2.00 restricted -17.99 2.00 restricted -17.12 2.00 restricted -16.24 2.00 restricted -16.15 2.00 restricted -15.06 2.00 restricted -13.95 2.00 restricted -13.82 2.00 restricted -11.89 2.00 restricted -11.74 2.00 restricted -10.68 2.00 restricted -10.19 2.00 restricted -8.06 2.00 restricted -0.02 0.00 restricted 0.43 0.00 restricted 0.60 0.00 restricted 1.11 0.00 restricted 1.35 0.00 restricted 1.51 0.00 restricted 1.71 0.00 restricted 1.85 0.00 restricted 2.21 0.00 restricted 2.33 0.00 restricted 2.65 0.00 restricted 2.91 0.00 restricted 3.58 0.00 restricted 3.76 0.00 restricted 4.01 0.00 restricted 4.14 0.00 restricted 4.27 0.00 restricted 4.80 0.00 restricted 5.13 0.00 restricted 5.45 0.00 restricted 5.48 0.00 restricted 5.63 0.00 restricted 6.24 0.00 restricted 6.31 0.00 restricted 6.64 0.00 restricted 6.84 0.00 restricted 6.89 0.00 restricted 7.22 0.00 restricted 7.74 0.00 restricted 8.08 0.00 restricted 8.22 0.00 restricted 8.25 0.00 restricted 8.52 0.00 restricted 8.73 0.00 restricted 9.00 0.00 restricted 9.51 0.00 restricted 9.88 0.00 restricted 10.34 0.00 restricted 10.68 0.00 restricted 10.73 0.00 restricted 13.13 0.00 restricted 13.76 0.00 restricted 14.34 0.00 restricted 14.68 0.00 restricted 15.35 0.00 restricted 16.20 0.00 restricted 16.30 0.00 restricted 16.73 0.00 restricted 17.18 0.00 restricted 17.26 0.00 restricted 17.98 0.00 restricted 18.09 0.00 restricted 19.11 0.00 restricted 19.64 0.00 restricted 19.78 0.00 restricted 20.00 0.00 restricted 20.17 0.00 restricted 21.09 0.00 restricted 21.14 0.00 restricted 22.49 0.00 restricted 22.72 0.00 restricted 22.81 0.00 restricted 23.11 0.00 restricted 23.39 0.00 restricted 23.71 0.00 restricted 24.09 0.00 restricted 25.14 0.00 restricted 25.92 0.00 restricted 26.03 0.00 restricted 26.48 0.00 restricted 27.74 0.00 restricted 28.00 0.00 restricted 28.67 0.00 restricted 29.07 0.00 restricted 29.70 0.00 restricted 29.94 0.00 restricted 30.28 0.00 restricted 31.52 0.00 restricted 31.88 0.00 restricted 32.65 0.00 restricted 32.82 0.00 restricted 33.07 0.00 restricted 33.71 0.00 restricted 34.06 0.00 restricted 35.60 0.00 restricted 36.31 0.00 restricted 37.36 0.00 restricted 37.58 0.00 restricted 38.89 0.00 restricted 39.12 0.00 restricted 39.29 0.00 restricted 39.92 0.00 restricted 41.09 0.00 restricted 41.86 0.00 restricted 42.42 0.00 restricted 42.73 0.00 restricted 43.10 0.00 restricted 43.29 0.00 restricted 43.76 0.00 restricted 44.91 0.00 restricted 46.65 0.00 restricted 47.16 0.00 restricted 49.74 0.00 restricted 50.26 0.00 restricted 51.37 0.00 restricted 52.90 0.00 restricted 53.43 0.00 restricted 54.77 0.00 restricted 54.96 0.00 restricted 55.73 0.00 restricted 55.88 0.00 restricted 57.65 0.00 restricted 58.40 0.00 restricted 59.23 0.00 restricted 60.07 0.00 restricted 60.16 0.00 restricted 61.10 0.00 restricted 64.94 0.00 restricted 65.63 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 23.93 5.93 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 = 43.654 kcal/mol ( 0.069568) vibrational contribution to enthalpy correction = 45.516 kcal/mol ( 0.072535) vibrational contribution to Entropy = 9.728 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 = 0.072536 kcal/mol ( 45.517 kcal/mol)
- model vibrational DOS enthalpy correction = 0.072534 kcal/mol ( 45.516 kcal/mol)
- vibrational DOS Entropy = 0.000016 ( 9.738 cal/mol-k)
- model vibrational DOS Entropy = 0.000016 ( 9.736 cal/mol-k)
- original gas Energy = -392.709156 (-246428.714 kcal/mol)
- original gas Enthalpy = -392.632846 (-246380.829 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -392.632845 (-246380.828 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -392.632846 (-246380.829 kcal/mol, delta= -0.000)
- original gas Entropy = 0.000121 ( 76.217 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000121 ( 76.227 cal/mol-k,delta= 0.010)
- model DOS gas Entropy = 0.000121 ( 76.225 cal/mol-k,delta= 0.008)
- original gas Free Energy = -392.669059 (-246403.553 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -392.669062 (-246403.555 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -392.669063 (-246403.555 kcal/mol, delta= -0.003)
- original sol Free Energy = -392.692471 (-246418.244 kcal/mol)
- unadjusted DOS sol Free Energy = -392.692474 (-246418.246 kcal/mol)
- model DOS sol Free Energy = -392.692475 (-246418.247 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.072565 kcal/mol ( 45.535 kcal/mol)
- model vibrational DOS enthalpy correction = 0.072567 kcal/mol ( 45.536 kcal/mol)
- vibrational DOS Entropy = 0.000016 ( 10.013 cal/mol-k)
- model vibrational DOS Entropy = 0.000016 ( 10.015 cal/mol-k)
- original gas Energy = -392.709156 (-246428.714 kcal/mol)
- original gas Enthalpy = -392.632846 (-246380.829 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -392.632815 (-246380.810 kcal/mol, delta= 0.019)
- model DOS gas Enthalpy = -392.632814 (-246380.809 kcal/mol, delta= 0.020)
- original gas Entropy = 0.000121 ( 76.217 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.502 cal/mol-k,delta= 0.285)
- model DOS gas Entropy = 0.000122 ( 76.504 cal/mol-k,delta= 0.287)
- original gas Free Energy = -392.669059 (-246403.553 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -392.669164 (-246403.619 kcal/mol, delta= -0.066)
- model DOS gas Free Energy = -392.669163 (-246403.618 kcal/mol, delta= -0.066)
- original sol Free Energy = -392.692471 (-246418.244 kcal/mol)
- unadjusted DOS sol Free Energy = -392.692576 (-246418.310 kcal/mol)
- model DOS sol Free Energy = -392.692575 (-246418.309 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.072599 kcal/mol ( 45.557 kcal/mol)
- model vibrational DOS enthalpy correction = 0.072683 kcal/mol ( 45.609 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.564 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.664 cal/mol-k)
- original gas Energy = -392.709156 (-246428.714 kcal/mol)
- original gas Enthalpy = -392.632846 (-246380.829 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -392.632781 (-246380.788 kcal/mol, delta= 0.040)
- model DOS gas Enthalpy = -392.632698 (-246380.736 kcal/mol, delta= 0.093)
- original gas Entropy = 0.000121 ( 76.217 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000123 ( 77.053 cal/mol-k,delta= 0.836)
- model DOS gas Entropy = 0.000123 ( 77.152 cal/mol-k,delta= 0.935)
- original gas Free Energy = -392.669059 (-246403.553 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -392.669392 (-246403.761 kcal/mol, delta= -0.209)
- model DOS gas Free Energy = -392.669355 (-246403.739 kcal/mol, delta= -0.186)
- original sol Free Energy = -392.692471 (-246418.244 kcal/mol)
- unadjusted DOS sol Free Energy = -392.692803 (-246418.453 kcal/mol)
- model DOS sol Free Energy = -392.692767 (-246418.430 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.011
2 -0.000 0.003
3 -0.000 0.238
4 -0.000 0.138
5 0.000 0.067
6 0.000 0.072
7 150.640 2.818
8 269.340 1.287
9 371.260 0.661
10 418.800 10.694
11 436.700 17.695
12 479.710 14.273
13 550.000 4.671
14 670.070 0.770
15 714.340 0.101
16 776.580 1.076
17 799.880 1.391
18 1007.530 3.736
19 1062.040 3.689
20 1130.400 4.985
21 1240.300 10.963
22 1294.900 0.698
23 1324.170 6.726
24 1413.250 1.602
25 1602.360 20.062
26 1742.940 48.753
27 1869.610 92.130
28 3681.600 17.817
29 3701.660 18.618
30 3843.130 14.253
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
20376 -50.945 -50.819 -53.859 26.386 -27.472 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}"
20375 -83.281 -83.030 -86.294 21.993 -64.301 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}"
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
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
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findreplace: old text | new text :findreplace
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fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
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