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 = ClC=S theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 76594
Use id=% instead of esmiles to print other entries.
mformula = C1Cl1H1S1
iupac = methanethioyl chloride
PubChem = 12521410
PubChem LCSS = 12521410
cas = 16982-22-2
synonyms = thioformyl chloride; Chloroformthialdehyde; Methanethioyl chloride; DTXSID701318936; 16982-22-2
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 = 76594
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-321247-2023-1-29-22:39:43 (download)
homo-restricted.cube-321247-2023-1-29-22:39:43 (download)
dft-pbe0-170866.cosmo.xyz-321247-2023-1-29-22:39:43 (download)
mo_orbital_nwchemarrows-2023-2-13-12-36-171061.out-828294-2023-2-13-13:37:1 (download)
image_resset: api/image_reset/76594
Calculation performed by Eric Bylaska - bylaskamac
Numbers of cpus used for calculation = 8
Calculation walltime = 235.400000 seconds (0 days 0 hours 3 minutes 55 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76594
iupac = methanethioyl chloride
mformula = C1Cl1H1S1
inchi = InChI=1S/CHClS/c2-1-3/h1H
inchikey = KTBJFVJBDRTXMD-UHFFFAOYSA-N
esmiles = ClC=S 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 = -896.767597 Hartrees
enthalpy correct.= 0.021426 Hartrees
entropy = 64.443 cal/mol-K
solvation energy = -0.772 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.838 kcal/mol
Honig cavity dispersion = 4.889 kcal/mol
ASA solvent accesible surface area = 195.575 Angstrom2
ASA solvent accesible volume = 201.485 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 C1 S2 1.59428
2 Stretch C1 Cl3 1.73094
3 Stretch C1 H4 1.08551
4 Bend S2 C1 Cl3 125.77820
5 Bend S2 C1 H4 124.30789
6 Bend Cl3 C1 H4 109.91391
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 76594
iupac = methanethioyl chloride
mformula = C1Cl1H1S1
InChI = InChI=1S/CHClS/c2-1-3/h1H
smiles = ClC=S
esmiles = ClC=S 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
---------- 67.82 eV
---- ----
---- ----
-- -- -- -
---- ----
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---- ----
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6 - - - -
-- -- -- -
-- -- -- -
--- -- ---
7 - - - -
-- -- -- -
---- ----
---------- LUMO= -2.84 eV
HOMO= -7.51 eV ++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
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-25.39 eV ++++++++++
spin eig occ ---------------------------- restricted -25.39 2.00 restricted -22.17 2.00 restricted -16.96 2.00 restricted -13.61 2.00 restricted -12.28 2.00 restricted -11.33 2.00 restricted -9.49 2.00 restricted -8.78 2.00 restricted -7.51 2.00 restricted -2.84 0.00 restricted 0.02 0.00 restricted 0.29 0.00 restricted 0.99 0.00 restricted 1.14 0.00 restricted 1.52 0.00 restricted 1.86 0.00 restricted 2.54 0.00 restricted 2.57 0.00 restricted 2.78 0.00 restricted 3.17 0.00 restricted 3.32 0.00 restricted 3.57 0.00 restricted 3.93 0.00 restricted 4.18 0.00 restricted 4.94 0.00 restricted 5.65 0.00 restricted 8.65 0.00 restricted 8.94 0.00 restricted 9.04 0.00 restricted 9.73 0.00 restricted 10.29 0.00 restricted 10.53 0.00 restricted 10.72 0.00 restricted 11.40 0.00 restricted 11.83 0.00 restricted 12.07 0.00 restricted 12.47 0.00 restricted 13.03 0.00 restricted 13.23 0.00 restricted 13.50 0.00 restricted 14.50 0.00 restricted 15.66 0.00 restricted 16.73 0.00 restricted 17.90 0.00 restricted 18.91 0.00 restricted 20.63 0.00 restricted 22.12 0.00 restricted 22.54 0.00 restricted 24.56 0.00 restricted 26.43 0.00 restricted 27.62 0.00 restricted 29.12 0.00 restricted 29.77 0.00 restricted 32.97 0.00 restricted 35.43 0.00 restricted 37.30 0.00 restricted 39.83 0.00 restricted 45.89 0.00 restricted 47.27 0.00 restricted 52.53 0.00 restricted 58.50 0.00 restricted 58.78 0.00 restricted 61.17 0.00 restricted 61.28 0.00 restricted 61.67 0.00 restricted 62.48 0.00 restricted 64.43 0.00 restricted 64.51 0.00 restricted 65.25 0.00 restricted 66.72 0.00 restricted 67.82 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 1.00 6.00 50.00 6.00 1.00 6.00 100.00 6.00 1.00 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 = 10.723 kcal/mol ( 0.017087) vibrational contribution to enthalpy correction = 11.076 kcal/mol ( 0.017651) vibrational contribution to Entropy = 1.698 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 = 0.017651 kcal/mol ( 11.076 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017648 kcal/mol ( 11.074 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.700 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.697 cal/mol-k)
- original gas Energy = -896.767597 (-562730.159 kcal/mol)
- original gas Enthalpy = -896.746171 (-562716.714 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -896.746171 (-562716.714 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -896.746174 (-562716.716 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000103 ( 64.443 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.444 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000103 ( 64.441 cal/mol-k,delta= -0.002)
- original gas Free Energy = -896.776790 (-562735.928 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -896.776791 (-562735.928 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -896.776792 (-562735.929 kcal/mol, delta= -0.001)
- original sol Free Energy = -896.778021 (-562736.700 kcal/mol)
- unadjusted DOS sol Free Energy = -896.778021 (-562736.700 kcal/mol)
- model DOS sol Free Energy = -896.778023 (-562736.701 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.017658 kcal/mol ( 11.080 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017658 kcal/mol ( 11.080 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.732 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.732 cal/mol-k)
- original gas Energy = -896.767597 (-562730.159 kcal/mol)
- original gas Enthalpy = -896.746171 (-562716.714 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -896.746165 (-562716.710 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -896.746165 (-562716.710 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000103 ( 64.443 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.477 cal/mol-k,delta= 0.034)
- model DOS gas Entropy = 0.000103 ( 64.477 cal/mol-k,delta= 0.034)
- original gas Free Energy = -896.776790 (-562735.928 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -896.776800 (-562735.934 kcal/mol, delta= -0.006)
- model DOS gas Free Energy = -896.776800 (-562735.934 kcal/mol, delta= -0.006)
- original sol Free Energy = -896.778021 (-562736.700 kcal/mol)
- unadjusted DOS sol Free Energy = -896.778030 (-562736.706 kcal/mol)
- model DOS sol Free Energy = -896.778030 (-562736.706 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.017678 kcal/mol ( 11.093 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017678 kcal/mol ( 11.093 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.847 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.847 cal/mol-k)
- original gas Energy = -896.767597 (-562730.159 kcal/mol)
- original gas Enthalpy = -896.746171 (-562716.714 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -896.746145 (-562716.697 kcal/mol, delta= 0.017)
- model DOS gas Enthalpy = -896.746144 (-562716.697 kcal/mol, delta= 0.017)
- original gas Entropy = 0.000103 ( 64.443 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.592 cal/mol-k,delta= 0.149)
- model DOS gas Entropy = 0.000103 ( 64.592 cal/mol-k,delta= 0.149)
- original gas Free Energy = -896.776790 (-562735.928 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -896.776834 (-562735.955 kcal/mol, delta= -0.028)
- model DOS gas Free Energy = -896.776834 (-562735.955 kcal/mol, delta= -0.028)
- original sol Free Energy = -896.778021 (-562736.700 kcal/mol)
- unadjusted DOS sol Free Energy = -896.778065 (-562736.727 kcal/mol)
- model DOS sol Free Energy = -896.778065 (-562736.727 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 1.449
2 -0.000 0.085
3 -0.000 0.162
4 0.000 0.041
5 0.000 0.050
6 0.000 0.047
7 350.230 0.398
8 730.120 32.882
9 840.890 7.738
10 1123.170 48.613
11 1292.230 28.376
12 3167.450 0.158
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = KTBJFVJBDRTXMD-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21312 56.892 54.790 46.712 5.435 52.148 CABD --> AB + CD "SC(Cl)Cl ^{-1} mult{2} --> [S][CH]Cl + Cl ^{-1} mult{2}"
21311 56.892 54.790 46.712 5.435 52.148 CABD --> AB + CD "SC(Cl)Cl ^{-1} mult{2} --> [S][CH]Cl + Cl ^{-1} mult{2}"
20298 6.560 8.305 9.933 32.484 42.416 AB + C --> AC + B "C(=S)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> S=[CH-]O xc{m06-2x} + [Cl] xc{m06-2x}"
19729 -412.206 -404.024 -386.796 345.976 -40.820 AB + C + D --> CABD "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
19728 -412.206 -404.024 -386.796 345.976 -40.820 AB + C + D --> CABD "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
16968 40.036 37.054 28.027 0.000 28.027 ACB --> AB + C "C(=S)Cl theory{pspw4} --> [C][S] theory{pspw4} + Cl theory{pspw4}"
15624 -412.607 -404.444 -387.583 351.505 -36.077 AB + C + D --> CABD "C(=S)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(S)Cl theory{ccsd(t)}"
15623 -412.607 -404.444 -387.583 351.505 -36.077 AB + C + D --> CABD "C(=S)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(S)Cl theory{ccsd(t)}"
15515 -405.306 -397.142 -380.281 351.505 -28.776 AB + C + D --> CABD "C(=S)Cl xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> OC(S)Cl xc{b3lyp}"
15514 -405.306 -397.142 -380.281 351.505 -28.776 AB + C + D --> CABD "C(=S)Cl xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> OC(S)Cl xc{b3lyp}"
15512 -412.207 -404.025 -386.796 351.826 -34.970 AB + C + D --> CABD "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
15511 -412.207 -404.025 -386.796 351.826 -34.970 AB + C + D --> CABD "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
15510 -413.862 -405.665 -389.247 351.734 -37.513 AB + C + D --> CABD "C(=S)Cl xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> OC(S)Cl xc{pbe0}"
15509 -413.862 -405.665 -389.247 351.734 -37.513 AB + C + D --> CABD "C(=S)Cl xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> OC(S)Cl xc{pbe0}"
15508 -405.771 -397.934 -380.852 350.516 -30.336 AB + C + D --> CABD "C(=S)Cl xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> OC(S)Cl xc{pbe}"
15507 -405.771 -397.934 -380.852 350.516 -30.336 AB + C + D --> CABD "C(=S)Cl xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> OC(S)Cl xc{pbe}"
15506 -401.351 -392.859 -375.134 0.000 -375.134 AB + C + D --> CABD "C(=S)Cl theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> OC(S)Cl theory{pspw4}"
15505 -401.351 -392.859 -375.134 0.000 -375.134 AB + C + D --> CABD "C(=S)Cl theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> OC(S)Cl theory{pspw4}"
15194 5.027 7.653 9.598 0.000 9.598 AB + C --> AC + B "C(=S)Cl theory{pspw4} + [OH-] theory{pspw4} --> S=[CH-]O theory{pspw4} + [Cl] theory{pspw4}"
15193 40.036 37.073 28.046 0.000 28.046 ACB --> AB + C "C(=S)Cl theory{pspw4} --> [C][S] theory{pspw4} + Cl theory{pspw4}"
15132 6.559 8.305 9.932 38.334 48.266 AB + C --> AC + B "C(=S)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> S=[CH-]O xc{m06-2x} + [Cl] xc{m06-2x}"
15131 6.358 7.992 9.589 37.942 47.531 AB + C --> AC + B "C(=S)Cl xc{pbe0} + [OH-] xc{pbe0} --> S=[CH-]O xc{pbe0} + [Cl] xc{pbe0}"
15130 14.001 15.407 16.958 38.250 55.209 AB + C --> AC + B "C(=S)Cl xc{pbe} + [OH-] xc{pbe} --> S=[CH-]O xc{pbe} + [Cl] xc{pbe}"
15129 9.210 10.810 12.379 38.193 50.572 AB + C --> AC + B "C(=S)Cl xc{b3lyp} + [OH-] xc{b3lyp} --> S=[CH-]O xc{b3lyp} + [Cl] xc{b3lyp}"
15122 12.203 10.155 -0.163 -0.029 -0.192 CABD --> AB + CD "C(Cl)(Cl)S xc{m06-2x} --> [CH](=S)Cl xc{m06-2x} + Cl xc{m06-2x}"
15121 12.203 10.155 -0.163 -0.029 -0.192 CABD --> AB + CD "C(Cl)(Cl)S xc{m06-2x} --> [CH](=S)Cl xc{m06-2x} + Cl xc{m06-2x}"
15120 11.680 9.729 -0.422 -0.148 -0.570 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe0} --> [CH](=S)Cl xc{pbe0} + Cl xc{pbe0}"
15119 11.680 9.729 -0.422 -0.148 -0.570 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe0} --> [CH](=S)Cl xc{pbe0} + Cl xc{pbe0}"
15118 9.498 7.709 -2.324 0.152 -2.171 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe} --> [CH](=S)Cl xc{pbe} + Cl xc{pbe}"
15117 9.498 7.709 -2.324 0.152 -2.171 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe} --> [CH](=S)Cl xc{pbe} + Cl xc{pbe}"
15116 6.249 4.329 -5.773 0.160 -5.613 CABD --> AB + CD "C(Cl)(Cl)S --> [CH](=S)Cl + Cl"
15115 6.249 4.329 -5.773 0.160 -5.613 CABD --> AB + CD "C(Cl)(Cl)S --> [CH](=S)Cl + Cl"
15088 31.661 28.562 19.518 -2.532 16.986 ACB --> AB + C "C(=S)Cl xc{m06-2x} --> [C][S] xc{m06-2x} + Cl xc{m06-2x}"
15087 36.267 33.116 24.074 -2.461 21.612 ACB --> AB + C "C(=S)Cl xc{pbe0} --> [C][S] xc{pbe0} + Cl xc{pbe0}"
15086 36.206 33.233 24.248 -2.594 21.654 ACB --> AB + C "C(=S)Cl xc{pbe} --> [C][S] xc{pbe} + Cl xc{pbe}"
15085 30.214 27.096 18.093 -2.553 15.540 ACB --> AB + C "C(=S)Cl --> [C][S] + Cl"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
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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
...
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rotatebonds
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... xyz data ...
:xyzdata
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findreplace: old text | new text :findreplace
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printeig: :printeig
printfreq: :printfreq
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printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
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