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{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 76591
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 = 76591
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-21552-2023-1-29-21:42:53 (download)
homo-restricted.cube-21552-2023-1-29-21:42:53 (download)
dft-b3lyp-170863.cosmo.xyz-21552-2023-1-29-21:42:53 (download)
mo_orbital_nwchemarrows-2023-9-19-16-29-179355.out-574271-2023-9-19-16:37:5 (download)
image_resset: api/image_reset/76591
Calculation performed by Eric Bylaska - bylaskamac
Numbers of cpus used for calculation = 8
Calculation walltime = 255.200000 seconds (0 days 0 hours 4 minutes 15 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76591
iupac = methanethioyl chloride
mformula = C1Cl1H1S1
inchi = InChI=1S/CHClS/c2-1-3/h1H
inchikey = KTBJFVJBDRTXMD-UHFFFAOYSA-N
esmiles = ClC=S 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 = -897.140134 Hartrees
enthalpy correct.= 0.021197 Hartrees
entropy = 64.591 cal/mol-K
solvation energy = -0.619 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.841 kcal/mol
Honig cavity dispersion = 4.903 kcal/mol
ASA solvent accesible surface area = 196.124 Angstrom2
ASA solvent accesible volume = 202.078 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 1.59850
2 Stretch C1 Cl3 1.75420
3 Stretch C1 H4 1.08309
4 Bend S2 C1 Cl3 125.90941
5 Bend S2 C1 H4 124.70364
6 Bend Cl3 C1 H4 109.38695
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 76591
iupac = methanethioyl chloride
mformula = C1Cl1H1S1
InChI = InChI=1S/CHClS/c2-1-3/h1H
smiles = ClC=S
esmiles = ClC=S 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
---------- 66.80 eV
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-- -- -- -
6 - - - -
-- -- -- -
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6 - - - -
6 - - - -
---- ----
---------- LUMO= -3.07 eV
HOMO= -7.30 eV ++++ ++++
++++++++++
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-24.62 eV ++++++++++
spin eig occ ---------------------------- restricted -24.62 2.00 restricted -21.66 2.00 restricted -16.58 2.00 restricted -13.19 2.00 restricted -11.97 2.00 restricted -10.91 2.00 restricted -9.22 2.00 restricted -8.55 2.00 restricted -7.30 2.00 restricted -3.07 0.00 restricted -0.39 0.00 restricted -0.00 0.00 restricted 0.72 0.00 restricted 0.90 0.00 restricted 1.30 0.00 restricted 1.59 0.00 restricted 2.29 0.00 restricted 2.31 0.00 restricted 2.49 0.00 restricted 2.93 0.00 restricted 3.03 0.00 restricted 3.28 0.00 restricted 3.66 0.00 restricted 3.91 0.00 restricted 4.65 0.00 restricted 5.36 0.00 restricted 8.32 0.00 restricted 8.61 0.00 restricted 8.71 0.00 restricted 9.53 0.00 restricted 10.11 0.00 restricted 10.28 0.00 restricted 10.40 0.00 restricted 11.03 0.00 restricted 11.55 0.00 restricted 11.74 0.00 restricted 12.16 0.00 restricted 12.64 0.00 restricted 12.88 0.00 restricted 13.08 0.00 restricted 14.12 0.00 restricted 15.24 0.00 restricted 16.37 0.00 restricted 17.41 0.00 restricted 18.47 0.00 restricted 19.96 0.00 restricted 21.68 0.00 restricted 22.09 0.00 restricted 24.04 0.00 restricted 25.97 0.00 restricted 27.18 0.00 restricted 28.66 0.00 restricted 29.46 0.00 restricted 32.48 0.00 restricted 35.02 0.00 restricted 36.85 0.00 restricted 39.37 0.00 restricted 45.14 0.00 restricted 46.51 0.00 restricted 51.69 0.00 restricted 57.49 0.00 restricted 57.74 0.00 restricted 60.22 0.00 restricted 60.36 0.00 restricted 60.81 0.00 restricted 61.56 0.00 restricted 63.51 0.00 restricted 63.52 0.00 restricted 64.25 0.00 restricted 65.71 0.00 restricted 66.80 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 = 10.558 kcal/mol ( 0.016825) vibrational contribution to enthalpy correction = 10.932 kcal/mol ( 0.017422) vibrational contribution to Entropy = 1.803 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 = 0.017422 kcal/mol ( 10.932 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017425 kcal/mol ( 10.934 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.805 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.808 cal/mol-k)
- original gas Energy = -897.140134 (-562963.929 kcal/mol)
- original gas Enthalpy = -897.118937 (-562950.628 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -897.118937 (-562950.628 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -897.118934 (-562950.626 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000103 ( 64.591 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.592 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000103 ( 64.595 cal/mol-k,delta= 0.004)
- original gas Free Energy = -897.149626 (-562969.886 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -897.149627 (-562969.886 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -897.149625 (-562969.885 kcal/mol, delta= 0.001)
- original sol Free Energy = -897.150613 (-562970.505 kcal/mol)
- unadjusted DOS sol Free Energy = -897.150614 (-562970.505 kcal/mol)
- model DOS sol Free Energy = -897.150613 (-562970.504 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.017429 kcal/mol ( 10.937 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017429 kcal/mol ( 10.937 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.840 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.840 cal/mol-k)
- original gas Energy = -897.140134 (-562963.929 kcal/mol)
- original gas Enthalpy = -897.118937 (-562950.628 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -897.118930 (-562950.623 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -897.118930 (-562950.623 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000103 ( 64.591 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.627 cal/mol-k,delta= 0.036)
- model DOS gas Entropy = 0.000103 ( 64.627 cal/mol-k,delta= 0.036)
- original gas Free Energy = -897.149626 (-562969.886 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -897.149637 (-562969.892 kcal/mol, delta= -0.006)
- model DOS gas Free Energy = -897.149637 (-562969.892 kcal/mol, delta= -0.006)
- original sol Free Energy = -897.150613 (-562970.505 kcal/mol)
- unadjusted DOS sol Free Energy = -897.150624 (-562970.512 kcal/mol)
- model DOS sol Free Energy = -897.150624 (-562970.512 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.017450 kcal/mol ( 10.950 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017450 kcal/mol ( 10.950 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.963 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.963 cal/mol-k)
- original gas Energy = -897.140134 (-562963.929 kcal/mol)
- original gas Enthalpy = -897.118937 (-562950.628 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -897.118909 (-562950.610 kcal/mol, delta= 0.018)
- model DOS gas Enthalpy = -897.118909 (-562950.610 kcal/mol, delta= 0.018)
- original gas Entropy = 0.000103 ( 64.591 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.750 cal/mol-k,delta= 0.159)
- model DOS gas Entropy = 0.000103 ( 64.751 cal/mol-k,delta= 0.160)
- original gas Free Energy = -897.149626 (-562969.886 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -897.149674 (-562969.916 kcal/mol, delta= -0.030)
- model DOS gas Free Energy = -897.149674 (-562969.916 kcal/mol, delta= -0.030)
- original sol Free Energy = -897.150613 (-562970.505 kcal/mol)
- unadjusted DOS sol Free Energy = -897.150661 (-562970.535 kcal/mol)
- model DOS sol Free Energy = -897.150661 (-562970.535 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.077
2 -0.000 0.039
3 -0.000 0.046
4 0.000 0.063
5 0.000 0.166
6 0.000 1.420
7 342.540 0.558
8 683.810 38.144
9 829.280 7.949
10 1091.560 52.973
11 1287.900 18.241
12 3153.800 0.324
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
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
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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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