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The id(s) for emsiles = N#N.[SH] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} are: 48047
Use id=% instead of esmiles to print other entries.
mformula = H1N2S1
iupac = N#N.[SH] anion
PubChem =
PubChem LCSS =
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 = 48047
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-735964-2018-9-13-11:38:42 (download)
homo-restricted.cube-735964-2018-9-13-11:38:42 (download)
lumo-restricted.cube-735964-2018-9-13-11:38:42 (download)
image_resset: api/image_reset/48047
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 2667.400000 seconds (0 days 0 hours 44 minutes 27 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 48047
iupac = N#N.[SH] anion
mformula = H1N2S1
inchi = InChI=1S/N2.HS/c1-2;/h;1H
inchikey = VHLOXWRZXCHQDD-UHFFFAOYSA-N
esmiles = N#N.[SH] 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 = -30.776469 Hartrees
enthalpy correct.= 0.019460 Hartrees
entropy = 71.629 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.899 kcal/mol
Honig cavity dispersion = 5.197 kcal/mol
ASA solvent accesible surface area = 207.871 Angstrom2
ASA solvent accesible volume = 208.243 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 4
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 N2 1.09987
2 Stretch S3 H4 1.34493
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 48047
iupac = N#N.[SH] anion
mformula = H1N2S1
InChI = InChI=1S/N2.HS/c1-2;/h;1H
smiles = N#N.[SH]
esmiles = N#N.[SH] 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
-- -- -- - 2.73 eV
--- -- ---
---------- LUMO= 1.57 eV
HOMO= 0.67 eV ++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-23.96 eV ++++++++++
spin eig occ ---------------------------- restricted 0.67 2.00 restricted 0.67 2.00 restricted -2.84 2.00 restricted -6.06 2.00 restricted -7.33 2.00 restricted -7.40 2.00 restricted -9.25 2.00 restricted -10.34 2.00 restricted -23.96 2.00 restricted 2.73 0.00 restricted 2.68 0.00 restricted 2.65 0.00 restricted 2.62 0.00 restricted 2.35 0.00 restricted 2.23 0.00 restricted 2.13 0.00 restricted 1.57 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 4.00 6.00 50.00 5.75 3.75 6.00 100.00 5.62 3.62 6.00 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 = 8.608 kcal/mol ( 0.013717) vibrational contribution to enthalpy correction = 9.843 kcal/mol ( 0.015685) vibrational contribution to Entropy = 9.286 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 = 0.015686 kcal/mol ( 9.843 kcal/mol)
- model vibrational DOS enthalpy correction = 0.015689 kcal/mol ( 9.845 kcal/mol)
- vibrational DOS Entropy = 0.000015 ( 9.401 cal/mol-k)
- model vibrational DOS Entropy = 0.000015 ( 9.407 cal/mol-k)
- original gas Energy = -30.776469 (-19312.526 kcal/mol)
- original gas Enthalpy = -30.757009 (-19300.314 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -30.757009 (-19300.314 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -30.757005 (-19300.312 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000114 ( 71.629 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.743 cal/mol-k,delta= 0.114)
- model DOS gas Entropy = 0.000114 ( 71.750 cal/mol-k,delta= 0.121)
- original gas Free Energy = -30.791042 (-19321.671 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -30.791096 (-19321.704 kcal/mol, delta= -0.034)
- model DOS gas Free Energy = -30.791096 (-19321.704 kcal/mol, delta= -0.034)
- original sol Free Energy = -30.791042 (-19321.671 kcal/mol)
- unadjusted DOS sol Free Energy = -30.791096 (-19321.704 kcal/mol)
- model DOS sol Free Energy = -30.791096 (-19321.704 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.015489 kcal/mol ( 9.720 kcal/mol)
- model vibrational DOS enthalpy correction = 0.015777 kcal/mol ( 9.900 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.383 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.943 cal/mol-k)
- original gas Energy = -30.776469 (-19312.526 kcal/mol)
- original gas Enthalpy = -30.757009 (-19300.314 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -30.757205 (-19300.437 kcal/mol, delta= -0.123)
- model DOS gas Enthalpy = -30.756917 (-19300.257 kcal/mol, delta= 0.058)
- original gas Entropy = 0.000114 ( 71.629 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 70.726 cal/mol-k,delta= -0.903)
- model DOS gas Entropy = 0.000114 ( 71.286 cal/mol-k,delta= -0.343)
- original gas Free Energy = -30.791042 (-19321.671 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -30.790809 (-19321.524 kcal/mol, delta= 0.146)
- model DOS gas Free Energy = -30.790787 (-19321.511 kcal/mol, delta= 0.160)
- original sol Free Energy = -30.791042 (-19321.671 kcal/mol)
- unadjusted DOS sol Free Energy = -30.790809 (-19321.524 kcal/mol)
- model DOS sol Free Energy = -30.790787 (-19321.511 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.015398 kcal/mol ( 9.663 kcal/mol)
- model vibrational DOS enthalpy correction = 0.015839 kcal/mol ( 9.939 kcal/mol)
- vibrational DOS Entropy = 0.000011 ( 7.205 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 7.958 cal/mol-k)
- original gas Energy = -30.776469 (-19312.526 kcal/mol)
- original gas Enthalpy = -30.757009 (-19300.314 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -30.757296 (-19300.495 kcal/mol, delta= -0.180)
- model DOS gas Enthalpy = -30.756855 (-19300.218 kcal/mol, delta= 0.097)
- original gas Entropy = 0.000114 ( 71.629 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000111 ( 69.547 cal/mol-k,delta= -2.082)
- model DOS gas Entropy = 0.000112 ( 70.301 cal/mol-k,delta= -1.328)
- original gas Free Energy = -30.791042 (-19321.671 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -30.790340 (-19321.230 kcal/mol, delta= 0.441)
- model DOS gas Free Energy = -30.790257 (-19321.178 kcal/mol, delta= 0.493)
- original sol Free Energy = -30.791042 (-19321.671 kcal/mol)
- unadjusted DOS sol Free Energy = -30.790340 (-19321.230 kcal/mol)
- model DOS sol Free Energy = -30.790257 (-19321.178 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.697
2 -0.000 0.153
3 -0.000 0.065
4 -0.000 0.017
5 -0.000 0.350
6 0.000 0.469
7 33.760 1.471
8 231.950 3.386
9 348.660 0.119
10 499.760 1.198
11 2268.950 103.838
12 2640.860 8.238
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VHLOXWRZXCHQDD-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
All requests to Arrows were successful.
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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