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 = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 60784
Use id=% instead of esmiles to print other entries.
mformula = C7H7N3O7
iupac = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
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 = 60784
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-938999-2021-4-30-11:37:2 (download)
lumo-restricted.cube-938999-2021-4-30-11:37:2 (download)
cosmo.xyz-938999-2021-4-30-11:37:2 (download)
mo_orbital_nwchemarrows.out-595669-2021-7-24-13:37:6 (download)
image_resset: api/image_reset/60784
Calculation performed by Eric Bylaska - arrow8.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 134674.300000 seconds (1 days 13 hours 24 minutes 34 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60784
iupac = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
mformula = C7H7N3O7
inchi = InChI=1S/C7H7N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11,14H,1H3/t7-/m0/s1
inchikey = ANUUVITZLLMAAE-ZETCQYMHSA-N
esmiles = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[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 = -961.768338 Hartrees
enthalpy correct.= 0.178059 Hartrees
entropy = 120.819 cal/mol-K
solvation energy = -19.777 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.783 kcal/mol
Honig cavity dispersion = 9.615 kcal/mol
ASA solvent accesible surface area = 384.599 Angstrom2
ASA solvent accesible volume = 366.499 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 24
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.22617
2 Stretch N2 O3 1.22520
3 Stretch N2 C4 1.46793
4 Stretch C4 C5 1.45157
5 Stretch C4 C11 1.36046
6 Stretch C5 C6 1.50477
7 Stretch C5 C7 1.36621
8 Stretch C6 H19 1.08523
9 Stretch C6 H20 1.08910
10 Stretch C6 H21 1.08374
11 Stretch C7 C8 1.51004
12 Stretch C7 N16 1.44887
13 Stretch C8 H9 1.09505
14 Stretch C8 C10 1.49758
15 Stretch C8 O15 1.45153
16 Stretch C10 C11 1.40005
17 Stretch C10 N12 1.34947
18 Stretch C11 H22 1.07877
19 Stretch N12 O13 1.21531
20 Stretch N12 O14 1.38250
21 Stretch O14 H23 0.99274
22 Stretch O15 H24 0.97103
23 Stretch N16 O17 1.22246
24 Stretch N16 O18 1.24552
25 Bend O1 N2 O3 124.92985
26 Bend O1 N2 C4 117.43659
27 Bend O3 N2 C4 117.58983
28 Bend N2 C4 C5 120.90800
29 Bend N2 C4 C11 115.41295
30 Bend C5 C4 C11 123.60374
31 Bend C4 C5 C6 119.93520
32 Bend C4 C5 C7 116.04400
33 Bend C6 C5 C7 123.86358
34 Bend C5 C6 H19 110.25106
35 Bend C5 C6 H20 110.92740
36 Bend C5 C6 H21 110.89466
37 Bend H19 C6 H20 107.38485
38 Bend H19 C6 H21 109.74320
39 Bend H20 C6 H21 107.53840
40 Bend C5 C7 C8 125.89674
41 Bend C5 C7 N16 121.98797
42 Bend C8 C7 N16 112.11529
43 Bend C7 C8 H9 108.84930
44 Bend C7 C8 C10 111.38302
45 Bend C7 C8 O15 112.60340
46 Bend H9 C8 C10 109.95476
47 Bend H9 C8 O15 107.11091
48 Bend C10 C8 O15 106.83213
49 Bend C8 C10 C11 122.33403
50 Bend C8 C10 N12 119.01183
51 Bend C11 C10 N12 118.63016
52 Bend C4 C11 C10 120.48744
53 Bend C4 C11 H22 120.06195
54 Bend C10 C11 H22 119.45059
55 Bend C10 N12 O13 127.13878
56 Bend C10 N12 O14 117.14739
57 Bend O13 N12 O14 115.71049
58 Bend N12 O14 H23 105.17298
59 Bend C8 O15 H24 105.18581
60 Bend C7 N16 O17 120.49828
61 Bend C7 N16 O18 116.55852
62 Bend O17 N16 O18 122.89270
63 Dihedral O1 N2 C4 C5 33.94209
64 Dihedral O1 N2 C4 C11 -143.01281
65 Dihedral N2 C4 C5 C6 10.93503
66 Dihedral N2 C4 C5 C7 -173.44747
67 Dihedral N2 C4 C11 C10 175.75915
68 Dihedral N2 C4 C11 H22 -4.29537
69 Dihedral O3 N2 C4 C5 -148.34303
70 Dihedral O3 N2 C4 C11 34.70207
71 Dihedral C4 C5 C6 H19 25.87559
72 Dihedral C4 C5 C6 H20 -92.94406
73 Dihedral C4 C5 C6 H21 147.62821
74 Dihedral C4 C5 C7 C8 -5.80150
75 Dihedral C4 C5 C7 N16 174.21506
76 Dihedral C4 C11 C10 C8 1.23999
77 Dihedral C4 C11 C10 N12 179.44011
78 Dihedral C5 C4 C11 C10 -1.10386
79 Dihedral C5 C4 C11 H22 178.84161
80 Dihedral C5 C7 C8 H9 127.11186
81 Dihedral C5 C7 C8 C10 5.71601
82 Dihedral C5 C7 C8 O15 -114.27503
83 Dihedral C5 C7 N16 O17 -17.52484
84 Dihedral C5 C7 N16 O18 164.98589
85 Dihedral C6 C5 C4 C11 -172.36755
86 Dihedral C6 C5 C7 C8 169.62441
87 Dihedral C6 C5 C7 N16 -10.35902
88 Dihedral C7 C5 C4 C11 3.24994
89 Dihedral C7 C5 C6 H19 -149.38175
90 Dihedral C7 C5 C6 H20 91.79860
91 Dihedral C7 C5 C6 H21 -27.62912
92 Dihedral C7 C8 C10 C11 -3.15185
93 Dihedral C7 C8 C10 N12 178.65464
94 Dihedral C7 C8 O15 H24 -61.37374
95 Dihedral C8 C7 N16 O17 162.48964
96 Dihedral C8 C7 N16 O18 -14.99963
97 Dihedral C8 C10 C11 H22 -178.70582
98 Dihedral C8 C10 N12 O13 -172.54795
99 Dihedral C8 C10 N12 O14 6.75547
100 Dihedral H9 C8 C7 N16 -52.90330
101 Dihedral H9 C8 C10 C11 -123.90158
102 Dihedral H9 C8 C10 N12 57.90491
103 Dihedral H9 C8 O15 H24 58.25221
104 Dihedral C10 C8 C7 N16 -174.29916
105 Dihedral C10 C8 O15 H24 176.04014
106 Dihedral C10 N12 O14 H23 27.44613
107 Dihedral C11 C10 C8 O15 120.19425
108 Dihedral C11 C10 N12 O13 9.19104
109 Dihedral C11 C10 N12 O14 -171.50554
110 Dihedral N12 C10 C8 O15 -57.99926
111 Dihedral N12 C10 C11 H22 -0.50570
112 Dihedral O13 N12 O14 H23 -153.17018
113 Dihedral O15 C8 C7 N16 65.70980
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60784
iupac = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
mformula = C7H7N3O7
InChI = InChI=1S/C7H7N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,7,11,14H,1H3/t7-/m0/s1
smiles = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[O]
esmiles = ON(C1=CC(=C([C]([C@H]1O)N(=O)=O)C)N(=O)=O)[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
---------- 67.58 eV
--- -- ---
-- -- -- -
--- -- ---
-- -- -- -
-- -- -- -
-- -- -- -
--- -- ---
6 - - - -
- - - - --
--- -- ---
7 - - - -
7 - - - -
8 - - - -
9 - - - -
8 - - - -
11 - - - -
12 - - - -
13 - - - -
8 - - - -
9 - - - -
7 - - - -
6 - - - -
10 - - - -
9 - - - -
10 - - - -
10 - - - -
10 - - - -
18 - - - -
15 - - - -
19 - - - -
16 - - - -
12 - - - -
--- -- ---
---- ---- LUMO= -3.87 eV
HOMO= -6.80 eV ++++++++++
11 + + + +
+ + + + ++
++ ++ ++ +
9 + + + +
++++ ++++
+++ ++ +++
++++++++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-34.37 eV +++ ++ +++
spin eig occ ---------------------------- restricted -34.37 2.00 restricted -34.15 2.00 restricted -33.85 2.00 restricted -29.75 2.00 restricted -29.67 2.00 restricted -29.44 2.00 restricted -28.75 2.00 restricted -25.30 2.00 restricted -24.15 2.00 restricted -23.27 2.00 restricted -21.34 2.00 restricted -20.78 2.00 restricted -19.92 2.00 restricted -18.98 2.00 restricted -18.18 2.00 restricted -17.10 2.00 restricted -16.59 2.00 restricted -15.91 2.00 restricted -15.49 2.00 restricted -15.45 2.00 restricted -15.26 2.00 restricted -15.12 2.00 restricted -15.10 2.00 restricted -14.87 2.00 restricted -14.65 2.00 restricted -14.51 2.00 restricted -14.07 2.00 restricted -13.72 2.00 restricted -12.55 2.00 restricted -12.15 2.00 restricted -12.00 2.00 restricted -11.65 2.00 restricted -11.21 2.00 restricted -10.98 2.00 restricted -10.35 2.00 restricted -10.11 2.00 restricted -9.59 2.00 restricted -9.49 2.00 restricted -9.39 2.00 restricted -9.32 2.00 restricted -9.22 2.00 restricted -8.99 2.00 restricted -8.90 2.00 restricted -8.84 2.00 restricted -8.41 2.00 restricted -6.80 2.00 restricted -3.87 0.00 restricted -3.24 0.00 restricted -2.04 0.00 restricted -0.40 0.00 restricted -0.25 0.00 restricted 0.12 0.00 restricted 0.26 0.00 restricted 0.51 0.00 restricted 0.81 0.00 restricted 0.92 0.00 restricted 1.08 0.00 restricted 1.15 0.00 restricted 1.22 0.00 restricted 1.55 0.00 restricted 1.86 0.00 restricted 1.96 0.00 restricted 2.04 0.00 restricted 2.25 0.00 restricted 2.35 0.00 restricted 2.59 0.00 restricted 2.67 0.00 restricted 2.78 0.00 restricted 2.91 0.00 restricted 3.13 0.00 restricted 3.20 0.00 restricted 3.29 0.00 restricted 3.35 0.00 restricted 3.37 0.00 restricted 3.54 0.00 restricted 3.71 0.00 restricted 3.86 0.00 restricted 4.02 0.00 restricted 4.11 0.00 restricted 4.15 0.00 restricted 4.20 0.00 restricted 4.35 0.00 restricted 4.53 0.00 restricted 4.64 0.00 restricted 4.78 0.00 restricted 4.80 0.00 restricted 4.99 0.00 restricted 5.04 0.00 restricted 5.19 0.00 restricted 5.28 0.00 restricted 5.34 0.00 restricted 5.48 0.00 restricted 5.63 0.00 restricted 5.74 0.00 restricted 5.75 0.00 restricted 5.95 0.00 restricted 5.98 0.00 restricted 6.15 0.00 restricted 6.38 0.00 restricted 6.47 0.00 restricted 6.71 0.00 restricted 6.75 0.00 restricted 6.81 0.00 restricted 6.98 0.00 restricted 7.14 0.00 restricted 7.21 0.00 restricted 7.40 0.00 restricted 7.59 0.00 restricted 7.64 0.00 restricted 7.79 0.00 restricted 7.92 0.00 restricted 7.97 0.00 restricted 8.20 0.00 restricted 8.29 0.00 restricted 8.42 0.00 restricted 8.45 0.00 restricted 8.51 0.00 restricted 8.74 0.00 restricted 8.80 0.00 restricted 8.91 0.00 restricted 8.95 0.00 restricted 9.10 0.00 restricted 9.30 0.00 restricted 9.32 0.00 restricted 9.55 0.00 restricted 9.68 0.00 restricted 9.82 0.00 restricted 9.89 0.00 restricted 9.98 0.00 restricted 10.14 0.00 restricted 10.31 0.00 restricted 10.55 0.00 restricted 10.66 0.00 restricted 10.92 0.00 restricted 11.02 0.00 restricted 11.13 0.00 restricted 11.68 0.00 restricted 11.89 0.00 restricted 12.06 0.00 restricted 12.19 0.00 restricted 12.33 0.00 restricted 12.64 0.00 restricted 12.82 0.00 restricted 13.03 0.00 restricted 13.23 0.00 restricted 13.48 0.00 restricted 13.51 0.00 restricted 13.79 0.00 restricted 14.20 0.00 restricted 14.36 0.00 restricted 14.50 0.00 restricted 14.56 0.00 restricted 14.84 0.00 restricted 14.97 0.00 restricted 15.35 0.00 restricted 15.40 0.00 restricted 15.53 0.00 restricted 15.72 0.00 restricted 15.84 0.00 restricted 16.47 0.00 restricted 16.59 0.00 restricted 16.72 0.00 restricted 16.83 0.00 restricted 17.01 0.00 restricted 17.56 0.00 restricted 17.60 0.00 restricted 17.85 0.00 restricted 17.91 0.00 restricted 18.09 0.00 restricted 18.35 0.00 restricted 18.69 0.00 restricted 18.94 0.00 restricted 19.07 0.00 restricted 19.23 0.00 restricted 19.77 0.00 restricted 19.89 0.00 restricted 20.08 0.00 restricted 20.15 0.00 restricted 20.43 0.00 restricted 20.57 0.00 restricted 21.08 0.00 restricted 21.27 0.00 restricted 21.57 0.00 restricted 22.38 0.00 restricted 22.55 0.00 restricted 22.67 0.00 restricted 23.04 0.00 restricted 23.34 0.00 restricted 23.49 0.00 restricted 23.79 0.00 restricted 24.14 0.00 restricted 24.19 0.00 restricted 24.54 0.00 restricted 25.06 0.00 restricted 25.31 0.00 restricted 25.52 0.00 restricted 25.78 0.00 restricted 25.97 0.00 restricted 26.37 0.00 restricted 26.40 0.00 restricted 26.72 0.00 restricted 26.92 0.00 restricted 27.09 0.00 restricted 27.70 0.00 restricted 27.82 0.00 restricted 28.08 0.00 restricted 28.46 0.00 restricted 28.61 0.00 restricted 28.86 0.00 restricted 28.88 0.00 restricted 29.22 0.00 restricted 29.46 0.00 restricted 29.63 0.00 restricted 29.85 0.00 restricted 30.05 0.00 restricted 30.19 0.00 restricted 30.30 0.00 restricted 30.46 0.00 restricted 30.67 0.00 restricted 30.83 0.00 restricted 31.01 0.00 restricted 31.04 0.00 restricted 31.16 0.00 restricted 31.42 0.00 restricted 31.62 0.00 restricted 31.71 0.00 restricted 31.90 0.00 restricted 31.97 0.00 restricted 32.17 0.00 restricted 32.25 0.00 restricted 32.47 0.00 restricted 32.69 0.00 restricted 32.83 0.00 restricted 32.94 0.00 restricted 33.04 0.00 restricted 33.26 0.00 restricted 33.32 0.00 restricted 33.55 0.00 restricted 33.72 0.00 restricted 34.01 0.00 restricted 34.34 0.00 restricted 34.51 0.00 restricted 34.71 0.00 restricted 34.78 0.00 restricted 35.01 0.00 restricted 35.12 0.00 restricted 35.56 0.00 restricted 35.80 0.00 restricted 35.93 0.00 restricted 36.30 0.00 restricted 36.33 0.00 restricted 36.64 0.00 restricted 36.80 0.00 restricted 37.16 0.00 restricted 37.53 0.00 restricted 37.86 0.00 restricted 38.05 0.00 restricted 38.31 0.00 restricted 38.38 0.00 restricted 38.58 0.00 restricted 38.96 0.00 restricted 39.06 0.00 restricted 39.42 0.00 restricted 39.78 0.00 restricted 40.06 0.00 restricted 40.40 0.00 restricted 40.58 0.00 restricted 40.91 0.00 restricted 41.08 0.00 restricted 41.09 0.00 restricted 41.41 0.00 restricted 41.70 0.00 restricted 42.23 0.00 restricted 42.61 0.00 restricted 42.77 0.00 restricted 43.20 0.00 restricted 43.34 0.00 restricted 43.47 0.00 restricted 43.81 0.00 restricted 44.05 0.00 restricted 44.59 0.00 restricted 44.70 0.00 restricted 44.90 0.00 restricted 45.26 0.00 restricted 45.55 0.00 restricted 46.53 0.00 restricted 46.71 0.00 restricted 47.50 0.00 restricted 47.94 0.00 restricted 48.51 0.00 restricted 49.07 0.00 restricted 49.20 0.00 restricted 49.52 0.00 restricted 49.94 0.00 restricted 50.51 0.00 restricted 51.05 0.00 restricted 51.33 0.00 restricted 51.72 0.00 restricted 51.97 0.00 restricted 52.22 0.00 restricted 52.90 0.00 restricted 53.89 0.00 restricted 54.37 0.00 restricted 54.48 0.00 restricted 55.13 0.00 restricted 55.74 0.00 restricted 56.62 0.00 restricted 56.95 0.00 restricted 57.00 0.00 restricted 57.38 0.00 restricted 58.22 0.00 restricted 58.50 0.00 restricted 59.10 0.00 restricted 59.58 0.00 restricted 60.97 0.00 restricted 61.14 0.00 restricted 61.86 0.00 restricted 62.46 0.00 restricted 62.66 0.00 restricted 62.96 0.00 restricted 64.32 0.00 restricted 64.96 0.00 restricted 66.11 0.00 restricted 66.21 0.00 restricted 67.58 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 72 Total number of negative frequencies = 0 Number of lowest frequencies = 20 (frequency threshold = 500 ) Exact dos norm = 66.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 65.99 20.00 66.00 50.00 65.63 19.63 66.00 100.00 64.80 18.80 66.00 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 = 102.038 kcal/mol ( 0.162607) vibrational contribution to enthalpy correction = 109.365 kcal/mol ( 0.174284) vibrational contribution to Entropy = 45.560 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 = 0.174288 kcal/mol ( 109.367 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174304 kcal/mol ( 109.378 kcal/mol)
- vibrational DOS Entropy = 0.000073 ( 45.705 cal/mol-k)
- model vibrational DOS Entropy = 0.000073 ( 45.735 cal/mol-k)
- original gas Energy = -961.768338 (-603518.739 kcal/mol)
- original gas Enthalpy = -961.590279 (-603407.005 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.590275 (-603407.003 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -961.590258 (-603406.992 kcal/mol, delta= 0.013)
- original gas Entropy = 0.000193 ( 120.819 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000193 ( 120.964 cal/mol-k,delta= 0.145)
- model DOS gas Entropy = 0.000193 ( 120.994 cal/mol-k,delta= 0.175)
- original gas Free Energy = -961.647684 (-603443.027 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.647748 (-603443.068 kcal/mol, delta= -0.041)
- model DOS gas Free Energy = -961.647746 (-603443.067 kcal/mol, delta= -0.039)
- original sol Free Energy = -961.679200 (-603462.804 kcal/mol)
- unadjusted DOS sol Free Energy = -961.679265 (-603462.845 kcal/mol)
- model DOS sol Free Energy = -961.679263 (-603462.844 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.174088 kcal/mol ( 109.242 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174497 kcal/mol ( 109.499 kcal/mol)
- vibrational DOS Entropy = 0.000074 ( 46.604 cal/mol-k)
- model vibrational DOS Entropy = 0.000076 ( 47.389 cal/mol-k)
- original gas Energy = -961.768338 (-603518.739 kcal/mol)
- original gas Enthalpy = -961.590279 (-603407.005 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.590474 (-603407.128 kcal/mol, delta= -0.123)
- model DOS gas Enthalpy = -961.590065 (-603406.871 kcal/mol, delta= 0.134)
- original gas Entropy = 0.000193 ( 120.819 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000194 ( 121.863 cal/mol-k,delta= 1.044)
- model DOS gas Entropy = 0.000195 ( 122.648 cal/mol-k,delta= 1.829)
- original gas Free Energy = -961.647684 (-603443.027 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.648376 (-603443.462 kcal/mol, delta= -0.434)
- model DOS gas Free Energy = -961.648339 (-603443.439 kcal/mol, delta= -0.411)
- original sol Free Energy = -961.679200 (-603462.804 kcal/mol)
- unadjusted DOS sol Free Energy = -961.679892 (-603463.239 kcal/mol)
- model DOS sol Free Energy = -961.679856 (-603463.216 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.173626 kcal/mol ( 108.952 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174978 kcal/mol ( 109.800 kcal/mol)
- vibrational DOS Entropy = 0.000071 ( 44.468 cal/mol-k)
- model vibrational DOS Entropy = 0.000075 ( 46.973 cal/mol-k)
- original gas Energy = -961.768338 (-603518.739 kcal/mol)
- original gas Enthalpy = -961.590279 (-603407.005 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -961.590936 (-603407.418 kcal/mol, delta= -0.413)
- model DOS gas Enthalpy = -961.589585 (-603406.570 kcal/mol, delta= 0.435)
- original gas Entropy = 0.000193 ( 120.819 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000191 ( 119.727 cal/mol-k,delta= -1.092)
- model DOS gas Entropy = 0.000195 ( 122.232 cal/mol-k,delta= 1.413)
- original gas Free Energy = -961.647684 (-603443.027 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -961.647823 (-603443.114 kcal/mol, delta= -0.087)
- model DOS gas Free Energy = -961.647661 (-603443.013 kcal/mol, delta= 0.014)
- original sol Free Energy = -961.679200 (-603462.804 kcal/mol)
- unadjusted DOS sol Free Energy = -961.679339 (-603462.891 kcal/mol)
- model DOS sol Free Energy = -961.679178 (-603462.790 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.725
2 -0.000 0.087
3 -0.000 0.199
4 -0.000 0.033
5 0.000 0.139
6 0.000 0.158
7 42.020 0.294
8 63.080 0.138
9 89.410 0.071
10 106.040 1.795
11 120.580 0.401
12 146.320 0.079
13 182.060 0.116
14 210.750 1.147
15 228.110 0.153
16 231.870 0.420
17 275.570 0.310
18 325.440 0.385
19 336.710 0.858
20 345.440 0.796
21 367.730 1.955
22 382.040 1.234
23 415.650 0.247
24 467.070 1.071
25 484.910 0.604
26 494.440 0.115
27 596.230 1.269
28 621.820 0.720
29 654.500 0.235
30 657.060 8.731
31 688.290 4.204
32 698.170 3.992
33 736.680 2.630
34 761.450 3.113
35 778.260 0.669
36 787.390 2.033
37 795.230 13.237
38 834.840 5.965
39 885.470 1.748
40 916.420 4.062
41 954.130 1.863
42 961.280 5.809
43 1032.390 5.558
44 1045.400 13.325
45 1049.550 8.654
46 1119.510 13.909
47 1136.070 0.076
48 1223.750 25.460
49 1232.540 28.673
50 1280.660 44.199
51 1316.840 62.918
52 1346.100 49.724
53 1352.400 20.859
54 1376.900 23.048
55 1422.080 5.714
56 1428.840 7.177
57 1452.780 50.558
58 1460.390 9.476
59 1474.490 11.187
60 1491.810 3.491
61 1519.130 25.391
62 1567.000 6.760
63 1588.760 22.033
64 1640.610 65.685
65 1688.540 45.589
66 3001.730 10.047
67 3081.810 7.960
68 3128.460 0.524
69 3159.200 0.871
70 3224.370 1.158
71 3253.220 44.281
72 3672.580 31.886
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ANUUVITZLLMAAE-ZETCQYMHSA-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
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.