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 = [S] theory{pspw} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0} mult{3} are: 66653
Use id=% instead of esmiles to print other entries.
mformula = S1
iupac = sulfane triplet radical
PubChem = 402
PubChem LCSS = 402
cas = 7783-06-4
kegg = C00283 D00024
synonyms = hydrogen sulfide; sulfane; Hydrosulfuric acid; Hydrogen sulphide; Dihydrogen sulfide; Stink DAMP; Dihydrogen monosulfide; Sulfureted hydrogen; Sewer gas; Netzschwefel; Kolospray; Liquamat; Micowetsulf; Microflotox; Colsul; Crystex; Elosal; Hexasul; Kolofog; Kumulus; Sastid; 7783-06-4; Cosan; Hydrogen sulfide (H2S); Polsulkol Extra; Hydrogene sulfure; Acide sulfhydrique; Schwefelwasserstoff; Corosul D and S; RC-Schwefel Extra; Kolloidschwefel 95; Siarkowodor; Zwavelwaterstof; Cosan 80; Hepatic acid; Hydrogen-sulfide; Idrogeno solforato; Kolo 100; Hydrogen monosulfide; Sulfuretted hydrogen; Hepatic gas; RCRA waste number U135; H2S; CHEBI:16136; CHEBI:26833; UNII-YY9FVM7NSN; YY9FVM7NSN; UN 1053; NSC-403664; Collokit; Kristex; Microthiol; Shreesul; Kumulus FL; Magnetic 6; Q60998679; Caswell No. 812; azufre; Proactiv; Transact; Schwefel, feinverteilter; Hydrogene sulphure; Acide sulphhydrique; Siarkowodor [Polish]; Hydrogen sulfide H2S; Hydrogen sulfuric acid; Magnetic 70, 90, and 95; HSDB 5166; Zwavelwaterstof [Dutch]; EINECS 231-722-6; NA1350; NA2448; UN1350; UN2448; Hydrogen sulfure [French]; RCRA waste no. U135; EPA Pesticide Chemical Code 077501; Hydrogene sulfure [French]; NSC 403664; Acide sulfhydrique [French]; dihydridosulfur; monosulfane; Schwefelwasserstoff [German]; theion; Hydrosulfurate; Idrogeno solforato [Italian]; Acnaveen; Cuticura; Eskamel; Hepatate; Schwefel; Acnil; Meted; FEMA No. 3779; Thio radical; HSDB 576; Hydrogen sulfure; Sour gas; Dome-Acne; intracellular S0; Bensulfoid (TN); dihydrogen(sulfide); sulfure d'hydrogene; EINECS 231-977-3; Sastid (TN); UN1053; component of Bensulfoid; Sour gas (Salt/Mix); Dicyclopropylketone, 90%; Magnetic 70, and 95; EC 231-722-6; Hydrogen sulfide (solution); 63705-05-5; [SH]; Hydrogen sulfide, >=99.5%; CHEMBL1200739; CHEMBL2105487; DTXSID4024149; DTXSID9034941; NIOSH/MX1229000; [SH2]; Sulfur [NA1350] [Class 9]; 8984AF; BDBM50147625; BDBM50498447; NSC403664; Hydrogen sulfide, purum, >=99.0%; AKOS015833648; AKOS015950634; Sulfur [UN1350] [Flammable solid]; BP-21056; Sulfur, molten [NA2448] [Class 9]; Hydrogen sulfide solution, 0.8 M in THF; Hydrogen sulfide [UN1053] [Poison gas]; FT-0698736; MX12290000; Sulfur, powder, 99.998% trace metals basis; C00087; C00283; D00024; EC 231-977-3; F21255; Sulfur, molten [UN2448] [Flammable solid]; A857440; Q170591; Q7636182; F5FD384D-E823-4920-B313-6476A1F3F0C5
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 = 66653
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-782550-2021-11-20-16:53:57 (download)
homo-alpha.cube-782550-2021-11-20-16:53:57 (download)
homo-beta.cube-782550-2021-11-20-16:53:57 (download)
lumo-alpha.cube-782550-2021-11-20-16:53:57 (download)
lumo-beta.cube-782550-2021-11-20-16:53:57 (download)
image_resset: api/image_reset/66653
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 111.000000 seconds (0 days 0 hours 1 minutes 51 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 66653
iupac = sulfane triplet radical
mformula = S1
inchi = InChI=1S/S
inchikey = NINIDFKCEFEMDL-UHFFFAOYSA-N
esmiles = [S] theory{pspw} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0} mult{3}
calculation_type = ov
theory = pspw
xc = lda
basis = 100.0 Ry
charge,mult = 0 3
energy = -10.104410 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 36.303 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.503 kcal/mol
Honig cavity dispersion = 3.217 kcal/mol
ASA solvent accesible surface area = 128.680 Angstrom2
ASA solvent accesible volume = 137.258 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 1
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 66653
iupac = sulfane triplet radical
mformula = S1
InChI = InChI=1S/S
smiles = [S]
esmiles = [S] theory{pspw} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0} mult{3}
theory = pspw
xc = lda
basis = 100.0 Ry
charge = 0
mult = 3
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
--- -- --- 1.03 eV -- -- -- - 1.05 eV
-- -- -- - ----------
----------
----------LUMO= -0.37 eV
HOMO= -6.02 eV*** ** ***LUMO= -5.92 eV
HOMO= -6.87 eV++++++++++
++++ ++++
-15.96 eV++++++++++
-17.91 eV++++++++++
spin eig occ ---------------------------- alpha -6.87 1.00 alpha -7.99 1.00 alpha -7.99 1.00 alpha -17.91 1.00 alpha 1.03 0.00 alpha 1.03 0.00 alpha 1.02 0.00 alpha 0.85 0.00 alpha 0.81 0.00 alpha 0.81 0.00 alpha 0.61 0.00 alpha -0.37 0.00 beta -6.02 1.00 beta -15.96 1.00 beta 1.05 0.00 beta 0.91 0.00 beta 0.91 0.00 beta 0.88 0.00 beta 0.72 0.00 beta -0.25 0.00 beta -5.92 0.00 beta -5.92 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 3 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = -3.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 0.00 0.00 0.00 50.00 0.00 0.00 0.00 100.00 0.00 0.00 0.00 Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Temperature= 298.15 zero-point correction to energy = 0.000 kcal/mol ( 0.000000) vibrational contribution to enthalpy correction = 0.000 kcal/mol ( 0.000000) vibrational contribution to Entropy = 0.000 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 = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -10.104410 (-6340.613 kcal/mol)
- original gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- original gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- original sol Free Energy = -10.119300 (-6349.957 kcal/mol)
- unadjusted DOS sol Free Energy = -10.119300 (-6349.957 kcal/mol)
- model DOS sol Free Energy = -10.119300 (-6349.957 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -10.104410 (-6340.613 kcal/mol)
- original gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- original gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- original sol Free Energy = -10.119300 (-6349.957 kcal/mol)
- unadjusted DOS sol Free Energy = -10.119300 (-6349.957 kcal/mol)
- model DOS sol Free Energy = -10.119300 (-6349.957 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -10.104410 (-6340.613 kcal/mol)
- original gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -10.102051 (-6339.133 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000058 ( 36.303 cal/mol-k,delta= 0.000)
- original gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -10.119300 (-6349.957 kcal/mol, delta= 0.000)
- original sol Free Energy = -10.119300 (-6349.957 kcal/mol)
- unadjusted DOS sol Free Energy = -10.119300 (-6349.957 kcal/mol)
- model DOS sol Free Energy = -10.119300 (-6349.957 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.000
2 0.000 0.000
3 0.000 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NINIDFKCEFEMDL-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17557 181.468 180.413 180.572 5.686 186.258 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{2} xc{pbe} + [S] mult{5} xc{pbe}"
17528 21.722 21.567 21.549 3.756 25.305 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{4} xc{pbe} + [S] mult{3} xc{pbe}"
16645 203.921 203.701 203.668 4.529 208.196 AB + C --> AC + B "[Ru+] mult{4} xc{pbe0} + S=S mult{3} xc{pbe0} --> [Ru+][S] mult{2} xc{pbe0} + [S] mult{5} xc{pbe0}"
16581 43.516 43.322 43.293 0.619 43.912 AB + C --> AC + B "[Ru+] mult{4} xc{m06-2x} + S=S mult{3} xc{m06-2x} --> [Ru+][S] mult{4} xc{m06-2x} + [S] mult{3} xc{m06-2x}"
16580 186.049 185.860 185.808 0.000 185.808 AB + C --> AC + B "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [Ru+][S] mult{2} theory{pspw4} + [S] mult{5} theory{pspw4}"
16579 214.467 214.352 214.400 5.199 219.599 AB + C --> AC + B "[Ru+] mult{4} xc{m06-2x} + S=S mult{3} xc{m06-2x} --> [Ru+][S] mult{2} xc{m06-2x} + [S] mult{5} xc{m06-2x}"
16578 208.107 207.999 208.035 5.336 213.372 AB + C --> AC + B "[Ru+] mult{4} xc{b3lyp} + S=S mult{3} xc{b3lyp} --> [Ru+][S] mult{2} xc{b3lyp} + [S] mult{5} xc{b3lyp}"
16552 181.468 180.413 180.572 5.626 186.198 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{2} xc{pbe} + [S] mult{5} xc{pbe}"
16551 32.579 32.352 32.256 0.000 32.256 AB + C --> AC + B "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [Ru+][S] mult{4} theory{pspw4} + [S] mult{3} theory{pspw4}"
16550 36.718 35.604 35.711 1.939 37.649 AB + C --> AC + B "[Ru+] mult{4} xc{pbe0} + S=S mult{3} xc{pbe0} --> [Ru+][S] mult{4} xc{pbe0} + [S] mult{3} xc{pbe0}"
16549 21.722 21.567 21.549 3.696 25.245 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{4} xc{pbe} + [S] mult{3} xc{pbe}"
16548 32.722 31.654 31.784 2.576 34.360 AB + C --> AC + B "[Ru+] mult{4} + S=S mult{3} --> [Ru+][S] mult{4} + [S] mult{3}"
9269 101.470 101.261 95.618 0.000 95.618 AB --> A + B "[S][S] mult{3} theory{pspw4} xc{b3lyp} --> 2 [S] mult{3} theory{pspw4} xc{b3lyp}"
9268 101.385 101.175 95.532 0.000 95.532 AB --> A + B "[S][S] mult{3} theory{pspw} xc{b3lyp} --> 2 [S] mult{3} theory{pspw} xc{b3lyp}"
9267 103.322 103.116 97.476 -1.188 96.288 AB --> A + B "[S][S] mult{3} xc{b3lyp} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
9266 99.661 99.481 93.863 -1.240 92.623 AB --> A + B "[S][S] mult{3} xc{b3lyp} --> 2 [S] mult{3} xc{b3lyp}"
9238 107.671 107.521 101.914 -0.970 100.943 AB --> A + B "[S][S] mult{3} xc{blyp} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{blyp} basis{Def2-TZVPD}"
9221 106.950 106.699 101.036 -0.986 100.050 AB --> A + B "[S][S] mult{3} xc{pbe0} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{pbe0} basis{Def2-TZVPD}"
9208 115.258 115.067 109.436 -0.968 108.467 AB --> A + B "[S][S] mult{3} xc{pbe} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{pbe} basis{Def2-TZVPD}"
9189 135.101 134.892 129.247 -0.987 128.260 AB --> A + B "[S][S] mult{3} xc{lda} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{lda} basis{Def2-TZVPD}"
9155 105.443 105.284 99.671 0.000 99.671 AB --> A + B "[S][S] mult{3} theory{pspw4} xc{blyp} --> 2 [S] mult{3} theory{pspw4} xc{blyp}"
9154 105.442 105.284 99.671 0.000 99.671 AB --> A + B "[S][S] mult{3} theory{pspw} xc{blyp} --> 2 [S] mult{3} theory{pspw} xc{blyp}"
9153 104.522 104.395 98.811 -1.312 97.499 AB --> A + B "[S][S] mult{3} xc{blyp} --> 2 [S] mult{3} xc{blyp}"
9120 105.888 105.632 99.964 0.000 99.964 AB --> A + B "[S][S] mult{3} theory{pspw4} xc{pbe0} --> 2 [S] mult{3} theory{pspw4} xc{pbe0}"
9111 105.794 105.538 99.869 0.000 99.869 AB --> A + B "[S][S] mult{3} theory{pspw} xc{pbe0} --> 2 [S] mult{3} theory{pspw} xc{pbe0}"
9110 103.380 103.154 97.510 -1.398 96.111 AB --> A + B "[S][S] mult{3} xc{pbe0} --> 2 [S] mult{3} xc{pbe0}"
9081 113.431 113.234 107.596 0.000 107.596 AB --> A + B "[S][S] mult{3} theory{pspw} xc{pbe} --> 2 [S] mult{3} theory{pspw} xc{pbe}"
9030 135.026 134.813 129.163 0.000 129.163 AB --> A + B "[S][S] mult{3} theory{pspw4} xc{lda} --> 2 [S] mult{3} theory{pspw4} xc{lda}"
9029 135.025 134.812 129.162 0.000 129.162 AB --> A + B "[S][S] mult{3} theory{pspw} xc{lda} --> 2 [S] mult{3} theory{pspw} xc{lda}"
9028 131.624 131.439 125.814 -1.169 124.644 AB --> A + B "[S][S] mult{3} xc{lda} --> 2 [S] mult{3} xc{lda}"
8976 113.432 113.234 107.597 0.000 107.597 AB --> A + B "[S][S] mult{3} theory{pspw4} xc{pbe} --> 2 [S] mult{3} theory{pspw4} xc{pbe}"
8975 112.208 112.041 106.431 -1.101 105.331 AB --> A + B "[S][S] mult{3} xc{pbe} --> 2 [S] mult{3} xc{pbe}"
1434 -83.718 -83.563 -76.639 1.734 -74.905 A + B --> AB "[S] + [O][O] --> [O]O[S]"
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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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