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 = NN theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 47990
Use id=% instead of esmiles to print other entries.
mformula = H4N2
iupac = hydrazine
PubChem = 9321
PubChem LCSS = 9321
cas = 302-01-2
kegg = C05361
synonyms = HYDRAZINE; Diamine; 302-01-2; Diazane; Levoxine; Hydrazine base; Nitrogen hydride; Oxytreat 35; Hydrazin; Hydrazines; Hydrazyna; Hydrazyna [Polish]; Hydrazine, anhydrous; Hydrazine (anhydrous); RCRA waste number U133; UNII-27RFH0GB4R; Hydrazine solution; CCRIS 335; HSDB 544; EINECS 206-114-9; UN2029; UN3293; H2NNH2; RCRA waste no. U133; 27RFH0GB4R; N2H4; CHEBI:15571; OAKJQQAXSVQMHS-UHFFFAOYSA-N; HYDRAZINE (HYDRAZINE SULFATE); hydrazine anhydrous,hydrazine base,diamine,hydrazine; 119775-10-9; HDZ; Hydrazine/Hydrazine sulfate; Amerzine; amino nitrogen; Zerox; Catalyzed hydrazine; Scav-Ox II; Zerox (Salt/Mix); Amerzine (Salt/Mix); Hydrazine-1,2-diium; NH2NH2; Scav-Ox II (Salt/Mix); hydrazine solution anhydrous; AC1L1ST4; AC1Q54OK; Hydrazine, anhydrous, 98%; Nitrogen hydride, (N2H4); NH2-NH2; UN 2029 (Salt/Mix); UN 2030 (Salt/Mix); 634-62-8 (tartrate); Hydrazine (hydrazine sulphate); Catalyzed hydrazine (Salt/Mix); Jsp005701; 7803-57-8 (monohydrate); CHEMBL1237174; DTXSID3020702; CTK1C2649; 13464-97-6 (mononitrate); 37836-27-4 (nitrate); CREXVNNSNOKDHW-UHFFFAOYSA-N; 5341-61-7 (di-hydrochloride); Hydrazine solution, 1.0 M in THF; Hydrazine, standard solution, N2H4; STL281862; AKOS000269060; LS-1153; MCULE-8417340168; Hydrazine solution, 35 wt. % in H2O; Hydrazine, aqueous solution with not >37% hydrazine, by mass [UN3293] [Poison]; Hydrazine solution, 1 M in acetonitrile; NCGC00188947-01; 15823-35-5 (phosphate[1:1]); 59779-45-2 (phosphate[2:1]); AN-23371; DB-007559; TR-013001; FT-0081312; FT-0627107; C05361; J-017830; Hydrazine, aqueous solution with not >37% hydrazine, by mass; Hydrazine, anhydrous or hydrazine aqueous solutions with >64% hydrazine, by mass; Hydrazine, aqueous solution with not >37% hydrazine, by mass [UN3293] [Poison]; 75013-58-0; 78206-91-4; Hydrazine, anhydrous or hydrazine aqueous solutions with >64% hydrazine, by mass [UN2029] [Corrosive]; Hydrazine, anhydrous or hydrazine aqueous solutions with >64% hydrazine, by mass [UN2029] [Corrosive]; HZN
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 = 47990
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-541628-2018-9-10-17:37:43 (download)
homo-restricted.cube-541628-2018-9-10-17:37:43 (download)
mo_orbital_nwchemarrows.out-176713-2018-9-12-8:37:1 (download)
image_resset: api/image_reset/47990
Calculation performed by Eric Bylaska - gorgon.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 1048.300000 seconds (0 days 0 hours 17 minutes 28 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 47990
iupac = hydrazine
mformula = H4N2
inchi = InChI=1S/H4N2/c1-2/h1-2H2
inchikey = OAKJQQAXSVQMHS-UHFFFAOYSA-N
esmiles = NN theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -111.917061 Hartrees
enthalpy correct.= 0.057612 Hartrees
entropy = 56.459 cal/mol-K
solvation energy = -4.519 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.671 kcal/mol
Honig cavity dispersion = 4.056 kcal/mol
ASA solvent accesible surface area = 162.232 Angstrom2
ASA solvent accesible volume = 145.493 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 6
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 N2 1.43719
2 Stretch N1 H3 1.01093
3 Stretch N1 H4 1.01424
4 Stretch N2 H5 1.01090
5 Stretch N2 H6 1.01418
6 Bend N2 N1 H3 107.61423
7 Bend N2 N1 H4 112.06130
8 Bend H3 N1 H4 107.95634
9 Bend N1 N2 H5 107.69464
10 Bend N1 N2 H6 112.05157
11 Bend H5 N2 H6 108.12771
12 Dihedral H3 N1 N2 H5 -147.59197
13 Dihedral H3 N1 N2 H6 93.61825
14 Dihedral H4 N1 N2 H5 93.87394
15 Dihedral H4 N1 N2 H6 -24.91584
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 47990
iupac = hydrazine
mformula = H4N2
InChI = InChI=1S/H4N2/c1-2/h1-2H2
smiles = NN
esmiles = NN theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 59.49 eV
----------
---- ----
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---- ----
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---- ----
---- ----
---- ----
---- ----
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-- -- -- -
---- ----
--- -- ---
--- -- ---
---- ----
-- -- -- -
7 - - - -
-- -- -- - LUMO= -0.21 eV
HOMO= -6.96 eV ++++ ++++
++++++++++
++++ ++++
++++++++++
-25.80 eV ++++++++++
spin eig occ ---------------------------- restricted -25.80 2.00 restricted -20.45 2.00 restricted -13.74 2.00 restricted -13.27 2.00 restricted -12.41 2.00 restricted -7.29 2.00 restricted -6.96 2.00 restricted -0.21 0.00 restricted 0.38 0.00 restricted 0.94 0.00 restricted 0.96 0.00 restricted 3.20 0.00 restricted 3.23 0.00 restricted 3.47 0.00 restricted 3.61 0.00 restricted 3.62 0.00 restricted 4.12 0.00 restricted 4.62 0.00 restricted 5.02 0.00 restricted 5.13 0.00 restricted 5.55 0.00 restricted 6.12 0.00 restricted 7.15 0.00 restricted 7.17 0.00 restricted 13.57 0.00 restricted 14.33 0.00 restricted 14.93 0.00 restricted 15.53 0.00 restricted 15.63 0.00 restricted 16.36 0.00 restricted 17.92 0.00 restricted 18.04 0.00 restricted 18.71 0.00 restricted 19.13 0.00 restricted 19.30 0.00 restricted 20.14 0.00 restricted 20.63 0.00 restricted 22.35 0.00 restricted 25.24 0.00 restricted 25.43 0.00 restricted 26.30 0.00 restricted 26.83 0.00 restricted 29.52 0.00 restricted 29.60 0.00 restricted 33.07 0.00 restricted 34.08 0.00 restricted 36.79 0.00 restricted 38.28 0.00 restricted 39.25 0.00 restricted 41.11 0.00 restricted 42.74 0.00 restricted 43.17 0.00 restricted 45.86 0.00 restricted 46.91 0.00 restricted 49.11 0.00 restricted 50.59 0.00 restricted 52.08 0.00 restricted 52.59 0.00 restricted 57.49 0.00 restricted 59.49 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 18 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 12.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 12.00 1.00 12.00 50.00 12.00 1.00 12.00 100.00 12.00 1.00 12.00 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 = 33.503 kcal/mol ( 0.053390) vibrational contribution to enthalpy correction = 33.783 kcal/mol ( 0.053837) vibrational contribution to Entropy = 1.286 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 = 0.053837 kcal/mol ( 33.783 kcal/mol)
- model vibrational DOS enthalpy correction = 0.053834 kcal/mol ( 33.782 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.287 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.285 cal/mol-k)
- original gas Energy = -111.917061 (-70229.015 kcal/mol)
- original gas Enthalpy = -111.859449 (-70192.863 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -111.859448 (-70192.863 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -111.859451 (-70192.865 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000090 ( 56.459 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.460 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000090 ( 56.458 cal/mol-k,delta= -0.001)
- original gas Free Energy = -111.886274 (-70209.696 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -111.886274 (-70209.697 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -111.886276 (-70209.698 kcal/mol, delta= -0.001)
- original sol Free Energy = -111.893475 (-70214.215 kcal/mol)
- unadjusted DOS sol Free Energy = -111.893476 (-70214.215 kcal/mol)
- model DOS sol Free Energy = -111.893477 (-70214.216 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.053842 kcal/mol ( 33.787 kcal/mol)
- model vibrational DOS enthalpy correction = 0.053842 kcal/mol ( 33.787 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.310 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.310 cal/mol-k)
- original gas Energy = -111.917061 (-70229.015 kcal/mol)
- original gas Enthalpy = -111.859449 (-70192.863 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -111.859443 (-70192.859 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -111.859443 (-70192.859 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000090 ( 56.459 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.484 cal/mol-k,delta= 0.025)
- model DOS gas Entropy = 0.000090 ( 56.484 cal/mol-k,delta= 0.025)
- original gas Free Energy = -111.886274 (-70209.696 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -111.886280 (-70209.700 kcal/mol, delta= -0.004)
- model DOS gas Free Energy = -111.886280 (-70209.700 kcal/mol, delta= -0.004)
- original sol Free Energy = -111.893475 (-70214.215 kcal/mol)
- unadjusted DOS sol Free Energy = -111.893481 (-70214.219 kcal/mol)
- model DOS sol Free Energy = -111.893481 (-70214.219 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.053860 kcal/mol ( 33.798 kcal/mol)
- model vibrational DOS enthalpy correction = 0.053860 kcal/mol ( 33.798 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.389 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.389 cal/mol-k)
- original gas Energy = -111.917061 (-70229.015 kcal/mol)
- original gas Enthalpy = -111.859449 (-70192.863 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -111.859425 (-70192.848 kcal/mol, delta= 0.015)
- model DOS gas Enthalpy = -111.859425 (-70192.848 kcal/mol, delta= 0.015)
- original gas Entropy = 0.000090 ( 56.459 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.563 cal/mol-k,delta= 0.104)
- model DOS gas Entropy = 0.000090 ( 56.563 cal/mol-k,delta= 0.104)
- original gas Free Energy = -111.886274 (-70209.696 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -111.886300 (-70209.713 kcal/mol, delta= -0.016)
- model DOS gas Free Energy = -111.886300 (-70209.712 kcal/mol, delta= -0.016)
- original sol Free Energy = -111.893475 (-70214.215 kcal/mol)
- unadjusted DOS sol Free Energy = -111.893501 (-70214.231 kcal/mol)
- model DOS sol Free Energy = -111.893501 (-70214.231 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 18.486
2 -0.000 3.214
3 -0.000 2.515
4 -0.000 0.466
5 0.000 0.147
6 0.000 1.015
7 426.860 17.807
8 810.330 32.316
9 989.540 71.196
10 1110.690 6.999
11 1314.850 1.991
12 1324.020 1.499
13 1683.860 6.571
14 1694.480 5.933
15 3467.980 5.316
16 3483.130 0.982
17 3568.330 1.505
18 3572.490 2.041
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OAKJQQAXSVQMHS-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
4867 -29.819 -21.919 -13.138 -3.045 -16.183 AB + CD --> CABD "N=N theory{ccsd(t)} + [H][H] theory{ccsd(t)} --> NN theory{ccsd(t)}"
2645 -46.050 -38.474 -29.604 0.000 -29.604 AB + CD --> CABD "N=N theory{pspw4} xc{lda} + [H][H] theory{pspw4} xc{lda} --> NN theory{pspw4} xc{lda}"
2621 -33.972 -26.542 -17.772 -3.225 -20.997 AB + CD --> CABD "N=N xc{pbe} + [H][H] xc{pbe} --> NN xc{pbe}"
2619 48.101 44.471 46.640 2.431 49.071 AB + CD --> AD + BC "N + N --> NN + [H][H]"
2385 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
2384 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
2383 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
2314 -31.255 -20.575 -12.002 0.000 -12.002 AB + CD --> CABD "N=N theory{pspw4} + [H][H] theory{pspw4} --> NN theory{pspw4}"
1802 32.755 24.875 16.094 3.045 19.138 CABD --> AB + CD "NN --> N=N + [H][H]"
1801 -32.755 -24.875 -16.094 -3.045 -19.138 AB + CD --> CABD "N=N + [H][H] --> NN"
1543 -48.101 -44.471 -46.640 -2.431 -49.071 AB + CD --> AD + BC "NN + [H][H] --> N + N"
1542 48.101 44.471 46.640 2.431 49.071 AB + CD --> AD + BC "N + N --> NN + [H][H]"
1539 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
1288 12.129 12.077 11.720 3.431 15.151 ABC + DE --> DBE + AC "NN + O --> N + NO"
1108 -46.050 -38.474 -29.604 0.000 -29.604 AB + CD --> CABD "N=N theory{pspw4} xc{lda} + [H][H] theory{pspw4} xc{lda} --> NN theory{pspw4} xc{lda}"
1107 -33.972 -26.542 -17.772 -3.225 -20.997 AB + CD --> CABD "N=N xc{pbe} + [H][H] xc{pbe} --> NN xc{pbe}"
1101 -31.255 -20.575 -12.002 0.000 -12.002 AB + CD --> CABD "N=N theory{pspw4} + [H][H] theory{pspw4} --> NN theory{pspw4}"
1100 -29.819 -21.919 -13.138 -3.045 -16.183 AB + CD --> CABD "N=N theory{ccsd(t)} + [H][H] theory{ccsd(t)} --> NN theory{ccsd(t)}"
1099 -32.755 -24.875 -16.094 -3.045 -19.138 AB + CD --> CABD "N=N + [H][H] --> NN"
1098 32.755 24.875 16.094 3.045 19.138 CABD --> AB + CD "NN --> N=N + [H][H]"
1097 48.106 44.481 46.651 2.371 49.021 AB + CD --> AD + BC "N + N --> NN + [H][H]"
1064 -49.404 -44.508 -45.694 -2.130 -47.824 AB + CD --> AD + BC "NN xc{m06-2x} + [H][H] xc{m06-2x} --> N xc{m06-2x} + N xc{m06-2x}"
1063 -49.825 -43.886 -45.878 0.000 -45.878 AB + CD --> AD + BC "NN theory{pspw4} + [H][H] theory{pspw4} --> N theory{pspw4} + N theory{pspw4}"
1062 -46.548 -40.629 -42.883 0.000 -42.883 AB + CD --> AD + BC "NN theory{pspw} + [H][H] theory{pspw} --> N theory{pspw} + N theory{pspw}"
1061 -48.106 -44.481 -46.651 -2.371 -49.021 AB + CD --> AD + BC "NN + [H][H] --> N + N"
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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
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