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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = Cc1c[nH]c(=O)[nH]c1=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 39635
Use id=% instead of esmiles to print other entries.
mformula = C5H6N2O2
iupac = 5-methyl-1H-pyrimidine-2,4-dione
PubChem = 1135
PubChem LCSS = 1135
cas = 65-71-4
kegg = C00178
synonyms = thymine; 5-methyluracil; 65-71-4; Thymin; 2,4-Dihydroxy-5-methylpyrimidine; Thymine anhydrate; 2,4(1H,3H)-Pyrimidinedione, 5-methyl-; 5-methyl-2,4(1H,3H)-pyrimidinedione; 5-methylpyrimidine-2,4(1H,3H)-dione; Thymin (purine base); 5-Methyl Uracil; 5-Methylpyrimidine-2,4-dione; CCRIS 5584; 5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; 5-methyl-1H-pyrimidine-2,4-dione; 4-Hydroxy-5-methylpyrimidin-2(1H)-one; CHEBI:17821; AI3-25479; 5-Methyl-2,4-dihydroxypyrimidine; NSC14705; EINECS 200-616-1; NSC 14705; CHEMBL993; RWQNBRDOKXIBIV-UHFFFAOYSA-N; MFCD00006026; AK-50015; T-3845; Thymine-t; 3059-73-2; (3H)Methylthymidine; 5-methyl-1,3-dihydropyrimidine-2,4-dione; Methyl-3H thymidine; Thymine (8CI); UNII-QR26YLT7LT; 5-methyl-uracil; Thymine (VAN); PubChem9313; Thymine-2-14C; AC1L1ASZ; 5-methy uracil(Thymine); ACMC-1BI1O; QR26YLT7LT; Epitope ID:167476; Thymine (VAN) (8CI); AC1Q2QH4; SCHEMBL5235; DSSTox_CID_30914; DSSTox_GSID_52342; 5-methylpyrimidine-2,4-diol; KSC492E2J; T0376_SIGMA; T0895_SIGMA; T1033_SIGMA; T9019_SIGMA; 5-Methyl-2,4-dioxypyrimidine; GTPL4581; DTXSID4052342; SCHEMBL15496760; SCHEMBL16356870; CTK2F2133; CTK3J2224; CTK8G7118; CTK9A1224; HMDB00262; MolPort-001-766-701; MolPort-016-728-797; WLN: T6N CNJ BQ DQ E1; 2,4(1H,3H)-Pyrimidinedione, 5-methyl-, labeled with tritium; ZINC157062; 2,3H)-Pyrimidinedione, 5-methyl-; Tox21_303929; ANW-35077; AR-1L6867; BDBM50134397; GE5340; NSC-14705; SBB058343; STL280241; STL477641; ZINC00157062; AKOS000120923; AKOS002337369; AKOS022965719; AC-7756; AM81332; AN-8695; DB03462; FCH2252285; MCULE-6356243926; RP19682; SB01163; CAS-65-71-4; NCGC00357169-01; 2792-47-4; AJ-14864; AT-26070; BBV-46890916; BT000124; CC-22074; CJ-01582; HE000446; HE142474; HE142476; HE142477; HE142478; HE376138; HE390929; KB-43651; SC-06111; SC-19597; ZB006538; AB1007210; AX8009599; BB0295679; DB-016098; DB-055305; LS-153797; TC-063833; TL8004657; FT-0602550; ST51016238; EN300-21969; 1605-EP2270010A1; 1605-EP2270015A1; 1605-EP2270505A1; 1605-EP2281563A1; 1605-EP2292088A1; 1605-EP2292593A2; 1605-EP2295414A1; 1605-EP2295441A2; 1605-EP2295503A1; 1605-EP2298783A1; 1605-EP2301536A1; 1605-EP2301538A1; 1605-EP2305808A1; 1605-EP2311455A1; 1605-EP2316452A1; 1605-EP2316459A1; 2-1H-PYRIMIDINONE,6-HYDROXY-5-METHYL-; 4-HYDROXY-5-METHYL-2(1H)-PYRIMIDINONE; 7412-EP2281563A1; 7412-EP2316459A1; 7412-EP2316974A1; A-8204; C00178; 130594-EP2295441A2; 2(1H)-Pyrimidinone, 4-hydroxy-5-methyl- (9CI); 2,4(1H,3H)-Pyrimidinedione, 5-methyl- (9CI); 2,4-Dihydroxy-5-methylpyrimidine; 5-Methyluracil; AG-670/31547013; C-00988; I03-0184; 036B9F1D-9B61-4CED-967C-BF1DA180E5C2; F0001-1753; METHYL, (1,2,3,4-TETRAHYDRO-2,4-DIOXO-5-PYRIMIDINYL)-; 2,4(1H,3H)-PYRIMIDINEDIONE,5-METHYL-, LABELED WITH TRITIUM (9CI); InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9; 691841-57-3; 69497-78-5
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 = 39635
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-12-14-5:55:30 (download)
homo-restricted.cube-2016-12-14-5:55:30 (download)
mo_orbital_nwchemarrows.out-704847-2018-2-3-16:37:1 (download)
image_resset: api/image_reset/39635
Calculation performed by we20961
Numbers of cpus used for calculation = 2
Calculation walltime = 59821.700000 seconds (0 days 16 hours 37 minutes 1 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 39635
iupac = 5-methyl-1H-pyrimidine-2,4-dione
mformula = C5H6N2O2
inchi = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
inchikey = RWQNBRDOKXIBIV-UHFFFAOYSA-N
esmiles = Cc1c[nH]c(=O)[nH]c1=O 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 = -454.294917 Hartrees
enthalpy correct.= 0.123358 Hartrees
entropy = 86.362 cal/mol-K
solvation energy = -14.901 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.289 kcal/mol
Honig cavity dispersion = 7.147 kcal/mol
ASA solvent accesible surface area = 285.871 Angstrom2
ASA solvent accesible volume = 266.466 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 15
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.49755
2 Stretch C1 H12 1.08900
3 Stretch C1 H13 1.09036
4 Stretch C1 H14 1.09054
5 Stretch C2 C3 1.34633
6 Stretch C2 C10 1.46448
7 Stretch C3 N4 1.37726
8 Stretch C3 H15 1.08079
9 Stretch N4 H5 1.00604
10 Stretch N4 C6 1.38454
11 Stretch C6 O7 1.21335
12 Stretch C6 N8 1.38120
13 Stretch N8 H9 1.00977
14 Stretch N8 C10 1.40372
15 Stretch C10 O11 1.21664
16 Bend C2 C1 H12 111.06705
17 Bend C2 C1 H13 110.84007
18 Bend C2 C1 H14 110.86580
19 Bend H12 C1 H13 108.68380
20 Bend H12 C1 H14 108.64436
21 Bend H13 C1 H14 106.59759
22 Bend C1 C2 C3 123.85257
23 Bend C1 C2 C10 118.18651
24 Bend C3 C2 C10 117.96092
25 Bend C2 C3 N4 122.87217
26 Bend C2 C3 H15 122.13150
27 Bend N4 C3 H15 114.99633
28 Bend C3 N4 H5 121.01547
29 Bend C3 N4 C6 123.69835
30 Bend H5 N4 C6 115.28597
31 Bend N4 C6 O7 123.16303
32 Bend N4 C6 N8 112.78060
33 Bend O7 C6 N8 124.05637
34 Bend C6 N8 H9 115.81845
35 Bend C6 N8 C10 127.85870
36 Bend H9 N8 C10 116.32276
37 Bend C2 C10 N8 114.82917
38 Bend C2 C10 O11 125.01421
39 Bend N8 C10 O11 120.15661
40 Dihedral C1 C2 C3 N4 -179.91108
41 Dihedral C1 C2 C3 H15 0.08652
42 Dihedral C1 C2 C10 N8 179.87760
43 Dihedral C1 C2 C10 O11 -0.13989
44 Dihedral C2 C3 N4 H5 179.84084
45 Dihedral C2 C3 N4 C6 0.01132
46 Dihedral C2 C10 N8 C6 0.07217
47 Dihedral C2 C10 N8 H9 179.95920
48 Dihedral C3 C2 C1 H12 -0.87090
49 Dihedral C3 C2 C1 H13 -121.79864
50 Dihedral C3 C2 C1 H14 120.02432
51 Dihedral C3 C2 C10 N8 -0.10375
52 Dihedral C3 C2 C10 O11 179.87876
53 Dihedral C3 N4 C6 O7 179.95869
54 Dihedral C3 N4 C6 N8 -0.04756
55 Dihedral N4 C3 C2 C10 0.06911
56 Dihedral N4 C6 N8 H9 -179.88564
57 Dihedral N4 C6 N8 C10 0.00188
58 Dihedral H5 N4 C3 H15 -0.15693
59 Dihedral H5 N4 C6 O7 0.12028
60 Dihedral H5 N4 C6 N8 -179.88597
61 Dihedral C6 N4 C3 H15 -179.98645
62 Dihedral C6 N8 C10 O11 -179.91126
63 Dihedral O7 C6 N8 H9 0.10805
64 Dihedral O7 C6 N8 C10 179.99556
65 Dihedral H9 N8 C10 O11 -0.02423
66 Dihedral C10 C2 C1 H12 179.14894
67 Dihedral C10 C2 C1 H13 58.22120
68 Dihedral C10 C2 C1 H14 -59.95584
69 Dihedral C10 C2 C3 H15 -179.93328
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 39635
iupac = 5-methyl-1H-pyrimidine-2,4-dione
mformula = C5H6N2O2
InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
smiles = Cc1c[nH]c(=O)[nH]c1=O
esmiles = Cc1c[nH]c(=O)[nH]c1=O 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
---------- 65.55 eV
---- ----
----------
---- ----
--- -- ---
---- ----
----------
---- ----
-- -- -- -
----------
-- -- -- -
- - - - --
6 - - - -
- - - - --
-- -- -- -
6 - - - -
- - - - --
6 - - - -
- - - - --
-- -- -- -
--- -- ---
6 - - - -
-- -- -- -
7 - - - -
8 - - - -
8 - - - -
- - - - --
-- -- -- -
8 - - - -
8 - - - -
11 - - - -
12 - - - -
9 - - - -
-- -- -- - LUMO= -1.45 eV
HOMO= -6.89 eV ++++++++++
+++ ++ +++
++ ++ ++ +
+++ ++ +++
+++ ++ +++
++++ ++++
++++ ++++
++++++++++
++++++++++
++++ ++++
-29.96 eV ++++ ++++
spin eig occ ---------------------------- restricted -29.96 2.00 restricted -29.21 2.00 restricted -27.01 2.00 restricted -25.62 2.00 restricted -22.41 2.00 restricted -19.60 2.00 restricted -18.68 2.00 restricted -18.38 2.00 restricted -15.72 2.00 restricted -15.67 2.00 restricted -14.27 2.00 restricted -13.54 2.00 restricted -13.43 2.00 restricted -12.80 2.00 restricted -12.11 2.00 restricted -11.95 2.00 restricted -11.21 2.00 restricted -11.20 2.00 restricted -10.68 2.00 restricted -10.05 2.00 restricted -8.83 2.00 restricted -8.51 2.00 restricted -8.08 2.00 restricted -6.89 2.00 restricted -1.45 0.00 restricted -0.33 0.00 restricted -0.22 0.00 restricted 0.16 0.00 restricted 0.28 0.00 restricted 0.87 0.00 restricted 0.96 0.00 restricted 1.09 0.00 restricted 1.28 0.00 restricted 1.50 0.00 restricted 1.92 0.00 restricted 1.95 0.00 restricted 2.04 0.00 restricted 2.41 0.00 restricted 2.78 0.00 restricted 2.89 0.00 restricted 2.95 0.00 restricted 3.00 0.00 restricted 3.27 0.00 restricted 3.32 0.00 restricted 3.40 0.00 restricted 3.54 0.00 restricted 3.75 0.00 restricted 4.07 0.00 restricted 4.11 0.00 restricted 4.30 0.00 restricted 4.64 0.00 restricted 4.77 0.00 restricted 4.85 0.00 restricted 4.99 0.00 restricted 5.41 0.00 restricted 5.46 0.00 restricted 5.57 0.00 restricted 5.66 0.00 restricted 5.85 0.00 restricted 5.88 0.00 restricted 6.45 0.00 restricted 6.56 0.00 restricted 6.69 0.00 restricted 6.71 0.00 restricted 7.18 0.00 restricted 7.30 0.00 restricted 7.68 0.00 restricted 7.82 0.00 restricted 8.11 0.00 restricted 8.12 0.00 restricted 8.37 0.00 restricted 8.70 0.00 restricted 8.89 0.00 restricted 9.13 0.00 restricted 9.44 0.00 restricted 9.74 0.00 restricted 10.16 0.00 restricted 10.66 0.00 restricted 11.14 0.00 restricted 11.77 0.00 restricted 12.36 0.00 restricted 12.43 0.00 restricted 12.77 0.00 restricted 13.01 0.00 restricted 13.33 0.00 restricted 13.91 0.00 restricted 14.26 0.00 restricted 14.50 0.00 restricted 14.73 0.00 restricted 14.98 0.00 restricted 15.44 0.00 restricted 15.53 0.00 restricted 15.60 0.00 restricted 15.95 0.00 restricted 16.20 0.00 restricted 16.73 0.00 restricted 16.75 0.00 restricted 16.91 0.00 restricted 17.17 0.00 restricted 17.29 0.00 restricted 17.36 0.00 restricted 18.00 0.00 restricted 18.31 0.00 restricted 18.80 0.00 restricted 19.12 0.00 restricted 19.18 0.00 restricted 19.41 0.00 restricted 19.46 0.00 restricted 20.07 0.00 restricted 20.51 0.00 restricted 21.01 0.00 restricted 21.47 0.00 restricted 21.78 0.00 restricted 22.18 0.00 restricted 22.28 0.00 restricted 22.86 0.00 restricted 23.02 0.00 restricted 23.64 0.00 restricted 24.40 0.00 restricted 24.59 0.00 restricted 25.06 0.00 restricted 25.76 0.00 restricted 26.59 0.00 restricted 27.24 0.00 restricted 27.40 0.00 restricted 27.90 0.00 restricted 28.54 0.00 restricted 28.62 0.00 restricted 28.79 0.00 restricted 29.15 0.00 restricted 29.98 0.00 restricted 30.15 0.00 restricted 30.33 0.00 restricted 30.43 0.00 restricted 30.69 0.00 restricted 30.93 0.00 restricted 31.79 0.00 restricted 31.82 0.00 restricted 32.25 0.00 restricted 32.40 0.00 restricted 33.18 0.00 restricted 33.45 0.00 restricted 33.72 0.00 restricted 33.79 0.00 restricted 34.32 0.00 restricted 34.96 0.00 restricted 35.04 0.00 restricted 35.54 0.00 restricted 35.80 0.00 restricted 36.67 0.00 restricted 36.89 0.00 restricted 37.39 0.00 restricted 37.74 0.00 restricted 38.45 0.00 restricted 38.63 0.00 restricted 39.01 0.00 restricted 39.65 0.00 restricted 39.79 0.00 restricted 40.06 0.00 restricted 40.34 0.00 restricted 40.72 0.00 restricted 40.85 0.00 restricted 41.29 0.00 restricted 41.38 0.00 restricted 41.46 0.00 restricted 41.75 0.00 restricted 42.79 0.00 restricted 43.63 0.00 restricted 44.21 0.00 restricted 44.25 0.00 restricted 44.63 0.00 restricted 45.79 0.00 restricted 47.21 0.00 restricted 47.90 0.00 restricted 48.35 0.00 restricted 48.74 0.00 restricted 49.89 0.00 restricted 50.35 0.00 restricted 52.78 0.00 restricted 53.79 0.00 restricted 54.80 0.00 restricted 55.57 0.00 restricted 56.36 0.00 restricted 56.39 0.00 restricted 57.48 0.00 restricted 58.29 0.00 restricted 62.32 0.00 restricted 63.39 0.00 restricted 64.03 0.00 restricted 65.55 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 45 Total number of negative frequencies = 0 Number of lowest frequencies = 8 (frequency threshold = 500 ) Exact dos norm = 39.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 39.00 8.01 39.00 50.00 38.99 7.99 39.00 100.00 38.76 7.76 39.00 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 = 71.930 kcal/mol ( 0.114628) vibrational contribution to enthalpy correction = 75.040 kcal/mol ( 0.119583) vibrational contribution to Entropy = 17.308 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 = 0.119585 kcal/mol ( 75.041 kcal/mol)
- model vibrational DOS enthalpy correction = 0.119583 kcal/mol ( 75.040 kcal/mol)
- vibrational DOS Entropy = 0.000028 ( 17.331 cal/mol-k)
- model vibrational DOS Entropy = 0.000028 ( 17.328 cal/mol-k)
- original gas Energy = -454.294917 (-285074.362 kcal/mol)
- original gas Enthalpy = -454.171559 (-284996.954 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -454.171557 (-284996.952 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -454.171559 (-284996.954 kcal/mol, delta= -0.000)
- original gas Entropy = 0.000138 ( 86.362 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000138 ( 86.385 cal/mol-k,delta= 0.023)
- model DOS gas Entropy = 0.000138 ( 86.382 cal/mol-k,delta= 0.020)
- original gas Free Energy = -454.212592 (-285022.702 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -454.212601 (-285022.708 kcal/mol, delta= -0.006)
- model DOS gas Free Energy = -454.212602 (-285022.708 kcal/mol, delta= -0.006)
- original sol Free Energy = -454.236338 (-285037.603 kcal/mol)
- unadjusted DOS sol Free Energy = -454.236347 (-285037.609 kcal/mol)
- model DOS sol Free Energy = -454.236347 (-285037.609 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.119623 kcal/mol ( 75.065 kcal/mol)
- model vibrational DOS enthalpy correction = 0.119636 kcal/mol ( 75.073 kcal/mol)
- vibrational DOS Entropy = 0.000029 ( 17.972 cal/mol-k)
- model vibrational DOS Entropy = 0.000029 ( 17.993 cal/mol-k)
- original gas Energy = -454.294917 (-285074.362 kcal/mol)
- original gas Enthalpy = -454.171559 (-284996.954 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -454.171519 (-284996.929 kcal/mol, delta= 0.025)
- model DOS gas Enthalpy = -454.171506 (-284996.920 kcal/mol, delta= 0.033)
- original gas Entropy = 0.000138 ( 86.362 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000139 ( 87.026 cal/mol-k,delta= 0.664)
- model DOS gas Entropy = 0.000139 ( 87.047 cal/mol-k,delta= 0.685)
- original gas Free Energy = -454.212592 (-285022.702 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -454.212868 (-285022.875 kcal/mol, delta= -0.173)
- model DOS gas Free Energy = -454.212865 (-285022.873 kcal/mol, delta= -0.171)
- original sol Free Energy = -454.236338 (-285037.603 kcal/mol)
- unadjusted DOS sol Free Energy = -454.236613 (-285037.776 kcal/mol)
- model DOS sol Free Energy = -454.236610 (-285037.774 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.119572 kcal/mol ( 75.033 kcal/mol)
- model vibrational DOS enthalpy correction = 0.119838 kcal/mol ( 75.200 kcal/mol)
- vibrational DOS Entropy = 0.000030 ( 18.568 cal/mol-k)
- model vibrational DOS Entropy = 0.000030 ( 19.018 cal/mol-k)
- original gas Energy = -454.294917 (-285074.362 kcal/mol)
- original gas Enthalpy = -454.171559 (-284996.954 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -454.171570 (-284996.961 kcal/mol, delta= -0.007)
- model DOS gas Enthalpy = -454.171304 (-284996.794 kcal/mol, delta= 0.160)
- original gas Entropy = 0.000138 ( 86.362 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000140 ( 87.621 cal/mol-k,delta= 1.259)
- model DOS gas Entropy = 0.000140 ( 88.072 cal/mol-k,delta= 1.710)
- original gas Free Energy = -454.212592 (-285022.702 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -454.213202 (-285023.085 kcal/mol, delta= -0.383)
- model DOS gas Free Energy = -454.213150 (-285023.052 kcal/mol, delta= -0.350)
- original sol Free Energy = -454.236338 (-285037.603 kcal/mol)
- unadjusted DOS sol Free Energy = -454.236948 (-285037.986 kcal/mol)
- model DOS sol Free Energy = -454.236895 (-285037.953 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.173
2 -0.000 0.038
3 -0.000 0.529
4 0.000 0.255
5 0.000 0.017
6 0.000 0.008
7 115.990 0.046
8 153.520 0.252
9 168.850 0.004
10 285.620 0.575
11 298.850 0.050
12 390.400 3.278
13 403.730 4.480
14 461.400 4.887
15 546.280 1.456
16 547.650 10.056
17 609.450 0.274
18 676.920 14.397
19 738.120 1.403
20 758.250 5.309
21 782.710 5.246
22 805.700 0.588
23 913.040 2.791
24 965.660 3.755
25 1029.990 0.368
26 1079.790 0.198
27 1154.110 1.688
28 1201.400 22.915
29 1224.400 2.995
30 1368.970 2.622
31 1404.590 1.052
32 1419.580 21.506
33 1431.620 0.251
34 1477.000 1.404
35 1494.840 9.018
36 1505.080 5.023
37 1694.210 13.006
38 1743.250 122.544
39 1790.160 145.105
40 3049.250 4.151
41 3087.510 2.093
42 3113.090 2.080
43 3199.320 0.909
44 3602.170 11.215
45 3647.640 19.989
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RWQNBRDOKXIBIV-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17402 15.844 12.002 14.717 1.148 15.866 ABC + DE --> DBE + AC "uracil + methane --> thymine + hydrogen gas"
17401 15.844 12.002 14.717 1.148 15.866 ABC + DE --> DBE + AC "uracil + methane --> thymine + hydrogen gas"
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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
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.