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 = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 58113
Use id=% instead of esmiles to print other entries.
mformula = C8H7N3O7
iupac = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=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 = 58113
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-841024-2020-11-27-6:37:2 (download)
lumo-restricted.cube-841024-2020-11-27-6:37:2 (download)
cosmo.xyz-841024-2020-11-27-6:37:2 (download)
mo_orbital_nwchemarrows.out-250240-2021-1-11-0:38:12 (download)
image_resset: api/image_reset/58113
Calculation performed by Eric Bylaska - arrow2.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 126967.000000 seconds (1 days 11 hours 16 minutes 7 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 58113
iupac = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O
mformula = C8H7N3O7
inchi = InChI=1S/C8H7N3O7/c1-8(12)6(10(15)16)2-5(9(13)14)4-3-18-11(17)7(4)8/h2,12H,3H2,1H3/t8-/m1/s1
inchikey = YMSQJRIUGVJQCN-MRVPVSSYSA-N
esmiles = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=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 = -999.886477 Hartrees
enthalpy correct.= 0.184110 Hartrees
entropy = 122.192 cal/mol-K
solvation energy = -18.144 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.826 kcal/mol
Honig cavity dispersion = 9.828 kcal/mol
ASA solvent accesible surface area = 393.123 Angstrom2
ASA solvent accesible volume = 372.742 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 25
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.22571
2 Stretch N2 O3 1.23696
3 Stretch N2 C4 1.43799
4 Stretch C4 C5 1.43002
5 Stretch C4 C9 1.36727
6 Stretch C5 C6 1.34579
7 Stretch C5 H21 1.07883
8 Stretch C6 C7 1.53409
9 Stretch C6 N18 1.45890
10 Stretch C7 C8 1.51477
11 Stretch C7 C16 1.54231
12 Stretch C7 O17 1.42243
13 Stretch C8 C9 1.39792
14 Stretch C8 N13 1.34207
15 Stretch C9 C10 1.49068
16 Stretch C10 H11 1.08911
17 Stretch C10 H12 1.08858
18 Stretch C10 O14 1.44362
19 Stretch N13 O14 1.42379
20 Stretch N13 O15 1.20109
21 Stretch C16 H22 1.09005
22 Stretch C16 H23 1.08724
23 Stretch C16 H24 1.08648
24 Stretch O17 H25 0.96711
25 Stretch N18 O19 1.23833
26 Stretch N18 O20 1.22183
27 Bend O1 N2 O3 124.65043
28 Bend O1 N2 C4 118.31613
29 Bend O3 N2 C4 117.03190
30 Bend N2 C4 C5 119.90120
31 Bend N2 C4 C9 120.72786
32 Bend C5 C4 C9 119.35273
33 Bend C4 C5 C6 121.54864
34 Bend C4 C5 H21 118.65036
35 Bend C6 C5 H21 119.78381
36 Bend C5 C6 C7 125.77138
37 Bend C5 C6 N18 117.21055
38 Bend C7 C6 N18 117.01418
39 Bend C6 C7 C8 105.97484
40 Bend C6 C7 C16 111.42536
41 Bend C6 C7 O17 111.61259
42 Bend C8 C7 C16 110.10338
43 Bend C8 C7 O17 105.68689
44 Bend C16 C7 O17 111.71530
45 Bend C7 C8 C9 127.05377
46 Bend C7 C8 N13 123.45487
47 Bend C9 C8 N13 109.47340
48 Bend C4 C9 C8 119.86292
49 Bend C4 C9 C10 132.24770
50 Bend C8 C9 C10 107.88772
51 Bend C9 C10 H11 112.57262
52 Bend C9 C10 H12 113.21278
53 Bend C9 C10 O14 104.39435
54 Bend H11 C10 H12 109.00231
55 Bend H11 C10 O14 108.71647
56 Bend H12 C10 O14 108.71632
57 Bend C8 N13 O14 111.00717
58 Bend C8 N13 O15 132.24340
59 Bend O14 N13 O15 116.74664
60 Bend C10 O14 N13 107.22777
61 Bend C7 C16 H22 110.69419
62 Bend C7 C16 H23 109.43280
63 Bend C7 C16 H24 110.02044
64 Bend H22 C16 H23 109.30395
65 Bend H22 C16 H24 108.64847
66 Bend H23 C16 H24 108.70590
67 Bend C7 O17 H25 106.56708
68 Bend C6 N18 O19 117.05563
69 Bend C6 N18 O20 119.29856
70 Bend O19 N18 O20 123.64381
71 Dihedral O1 N2 C4 C5 3.87500
72 Dihedral O1 N2 C4 C9 -177.68737
73 Dihedral N2 C4 C5 C6 -178.57084
74 Dihedral N2 C4 C5 H21 2.94099
75 Dihedral N2 C4 C9 C8 177.59539
76 Dihedral N2 C4 C9 C10 -2.93487
77 Dihedral O3 N2 C4 C5 -176.55520
78 Dihedral O3 N2 C4 C9 1.88243
79 Dihedral C4 C5 C6 C7 3.09647
80 Dihedral C4 C5 C6 N18 -176.16133
81 Dihedral C4 C9 C8 C7 -0.94905
82 Dihedral C4 C9 C8 N13 -179.43878
83 Dihedral C4 C9 C10 H11 -62.35410
84 Dihedral C4 C9 C10 H12 61.83718
85 Dihedral C4 C9 C10 O14 179.90599
86 Dihedral C5 C4 C9 C8 -3.95850
87 Dihedral C5 C4 C9 C10 175.51125
88 Dihedral C5 C6 C7 C8 -6.77273
89 Dihedral C5 C6 C7 C16 112.98917
90 Dihedral C5 C6 C7 O17 -121.35023
91 Dihedral C5 C6 N18 O19 172.44071
92 Dihedral C5 C6 N18 O20 -7.06475
93 Dihedral C6 C5 C4 C9 2.96998
94 Dihedral C6 C7 C8 C9 5.76558
95 Dihedral C6 C7 C8 N13 -175.94110
96 Dihedral C6 C7 C16 H22 -57.50641
97 Dihedral C6 C7 C16 H23 -178.03695
98 Dihedral C6 C7 C16 H24 62.58906
99 Dihedral C6 C7 O17 H25 -61.56070
100 Dihedral C7 C6 C5 H21 -178.43219
101 Dihedral C7 C6 N18 O19 -6.88336
102 Dihedral C7 C6 N18 O20 173.61119
103 Dihedral C7 C8 C9 C10 179.46340
104 Dihedral C7 C8 N13 O14 -179.55219
105 Dihedral C7 C8 N13 O15 -0.19444
106 Dihedral C8 C7 C6 N18 172.48638
107 Dihedral C8 C7 C16 H22 59.78097
108 Dihedral C8 C7 C16 H23 -60.74958
109 Dihedral C8 C7 C16 H24 179.87643
110 Dihedral C8 C7 O17 H25 -176.31600
111 Dihedral C8 C9 C10 H11 117.16270
112 Dihedral C8 C9 C10 H12 -118.64602
113 Dihedral C8 C9 C10 O14 -0.57722
114 Dihedral C8 N13 O14 C10 0.60510
115 Dihedral C9 C4 C5 H21 -175.51818
116 Dihedral C9 C8 C7 C16 -114.85780
117 Dihedral C9 C8 C7 O17 124.34278
118 Dihedral C9 C8 N13 O14 -0.99683
119 Dihedral C9 C8 N13 O15 178.36092
120 Dihedral C9 C10 O14 N13 0.00447
121 Dihedral C10 C9 C8 N13 0.97367
122 Dihedral C10 O14 N13 O15 -178.86248
123 Dihedral H11 C10 O14 N13 -120.35182
124 Dihedral H12 C10 O14 N13 121.10853
125 Dihedral N13 C8 C7 C16 63.43552
126 Dihedral N13 C8 C7 O17 -57.36390
127 Dihedral C16 C7 C6 N18 -67.75173
128 Dihedral C16 C7 O17 H25 63.93968
129 Dihedral O17 C7 C6 N18 57.90887
130 Dihedral O17 C7 C16 H22 176.88992
131 Dihedral O17 C7 C16 H23 56.35937
132 Dihedral O17 C7 C16 H24 -63.01462
133 Dihedral N18 C6 C5 H21 2.31001
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 58113
iupac = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O
mformula = C8H7N3O7
InChI = InChI=1S/C8H7N3O7/c1-8(12)6(10(15)16)2-5(9(13)14)4-3-18-11(17)7(4)8/h2,12H,3H2,1H3/t8-/m1/s1
smiles = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O
esmiles = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=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
---- ---- 67.34 eV
----------
-- -- -- -
--- -- ---
- - - - --
-- -- -- -
--- -- ---
- - - - --
6 - - - -
6 - - - -
-- -- -- -
7 - - - -
6 - - - -
9 - - - -
9 - - - -
10 - - - -
12 - - - -
13 - - - -
12 - - - -
10 - - - -
8 - - - -
8 - - - -
6 - - - -
9 - - - -
10 - - - -
11 - - - -
11 - - - -
11 - - - -
17 - - - -
18 - - - -
18 - - - -
17 - - - -
13 - - - -
--- -- ---
---- ---- LUMO= -3.86 eV
HOMO= -6.96 eV ++++++++++
10 + + + +
6 + + + +
+ + + + ++
9 + + + +
++++ ++++
+++ ++ +++
++++ ++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-34.25 eV +++ ++ +++
spin eig occ ---------------------------- restricted -34.25 2.00 restricted -34.24 2.00 restricted -34.19 2.00 restricted -30.35 2.00 restricted -29.57 2.00 restricted -29.48 2.00 restricted -28.91 2.00 restricted -25.65 2.00 restricted -24.38 2.00 restricted -23.44 2.00 restricted -22.07 2.00 restricted -21.24 2.00 restricted -20.48 2.00 restricted -19.41 2.00 restricted -18.77 2.00 restricted -17.38 2.00 restricted -17.15 2.00 restricted -16.30 2.00 restricted -16.09 2.00 restricted -15.79 2.00 restricted -15.50 2.00 restricted -15.35 2.00 restricted -15.26 2.00 restricted -15.17 2.00 restricted -15.02 2.00 restricted -14.65 2.00 restricted -14.27 2.00 restricted -14.06 2.00 restricted -13.43 2.00 restricted -13.32 2.00 restricted -12.74 2.00 restricted -12.35 2.00 restricted -11.78 2.00 restricted -11.49 2.00 restricted -11.02 2.00 restricted -10.61 2.00 restricted -10.47 2.00 restricted -9.84 2.00 restricted -9.71 2.00 restricted -9.45 2.00 restricted -9.42 2.00 restricted -9.36 2.00 restricted -9.34 2.00 restricted -8.95 2.00 restricted -8.92 2.00 restricted -8.86 2.00 restricted -8.50 2.00 restricted -6.96 2.00 restricted -3.86 0.00 restricted -3.32 0.00 restricted -1.93 0.00 restricted -0.36 0.00 restricted -0.25 0.00 restricted 0.11 0.00 restricted 0.19 0.00 restricted 0.38 0.00 restricted 0.46 0.00 restricted 0.86 0.00 restricted 0.96 0.00 restricted 1.01 0.00 restricted 1.09 0.00 restricted 1.32 0.00 restricted 1.63 0.00 restricted 1.84 0.00 restricted 1.96 0.00 restricted 2.00 0.00 restricted 2.11 0.00 restricted 2.17 0.00 restricted 2.50 0.00 restricted 2.55 0.00 restricted 2.71 0.00 restricted 2.80 0.00 restricted 3.01 0.00 restricted 3.14 0.00 restricted 3.25 0.00 restricted 3.29 0.00 restricted 3.45 0.00 restricted 3.54 0.00 restricted 3.58 0.00 restricted 3.76 0.00 restricted 3.79 0.00 restricted 3.95 0.00 restricted 4.00 0.00 restricted 4.16 0.00 restricted 4.19 0.00 restricted 4.33 0.00 restricted 4.44 0.00 restricted 4.52 0.00 restricted 4.56 0.00 restricted 4.66 0.00 restricted 4.73 0.00 restricted 4.94 0.00 restricted 4.97 0.00 restricted 5.13 0.00 restricted 5.17 0.00 restricted 5.38 0.00 restricted 5.49 0.00 restricted 5.66 0.00 restricted 5.85 0.00 restricted 5.92 0.00 restricted 6.01 0.00 restricted 6.18 0.00 restricted 6.27 0.00 restricted 6.37 0.00 restricted 6.49 0.00 restricted 6.58 0.00 restricted 6.64 0.00 restricted 6.92 0.00 restricted 6.94 0.00 restricted 7.21 0.00 restricted 7.25 0.00 restricted 7.37 0.00 restricted 7.66 0.00 restricted 7.74 0.00 restricted 7.86 0.00 restricted 7.97 0.00 restricted 8.11 0.00 restricted 8.13 0.00 restricted 8.20 0.00 restricted 8.34 0.00 restricted 8.40 0.00 restricted 8.52 0.00 restricted 8.69 0.00 restricted 8.76 0.00 restricted 8.88 0.00 restricted 8.94 0.00 restricted 9.03 0.00 restricted 9.06 0.00 restricted 9.14 0.00 restricted 9.37 0.00 restricted 9.40 0.00 restricted 9.66 0.00 restricted 9.75 0.00 restricted 9.86 0.00 restricted 10.11 0.00 restricted 10.17 0.00 restricted 10.34 0.00 restricted 10.52 0.00 restricted 10.86 0.00 restricted 10.89 0.00 restricted 11.00 0.00 restricted 11.33 0.00 restricted 11.61 0.00 restricted 11.79 0.00 restricted 11.94 0.00 restricted 12.22 0.00 restricted 12.39 0.00 restricted 12.60 0.00 restricted 12.73 0.00 restricted 13.00 0.00 restricted 13.35 0.00 restricted 13.38 0.00 restricted 13.40 0.00 restricted 13.50 0.00 restricted 13.73 0.00 restricted 13.85 0.00 restricted 14.13 0.00 restricted 14.26 0.00 restricted 14.53 0.00 restricted 14.72 0.00 restricted 14.93 0.00 restricted 15.21 0.00 restricted 15.45 0.00 restricted 15.62 0.00 restricted 15.71 0.00 restricted 15.87 0.00 restricted 15.97 0.00 restricted 16.10 0.00 restricted 16.34 0.00 restricted 16.73 0.00 restricted 16.80 0.00 restricted 17.00 0.00 restricted 17.30 0.00 restricted 17.35 0.00 restricted 17.56 0.00 restricted 17.68 0.00 restricted 17.78 0.00 restricted 18.20 0.00 restricted 18.41 0.00 restricted 18.74 0.00 restricted 18.92 0.00 restricted 19.08 0.00 restricted 19.23 0.00 restricted 19.46 0.00 restricted 19.84 0.00 restricted 19.99 0.00 restricted 20.36 0.00 restricted 20.43 0.00 restricted 20.97 0.00 restricted 21.18 0.00 restricted 21.60 0.00 restricted 22.09 0.00 restricted 22.16 0.00 restricted 22.42 0.00 restricted 22.87 0.00 restricted 22.93 0.00 restricted 23.24 0.00 restricted 23.33 0.00 restricted 23.77 0.00 restricted 24.33 0.00 restricted 24.42 0.00 restricted 24.78 0.00 restricted 24.91 0.00 restricted 25.11 0.00 restricted 25.37 0.00 restricted 25.61 0.00 restricted 25.82 0.00 restricted 26.26 0.00 restricted 26.36 0.00 restricted 26.68 0.00 restricted 27.07 0.00 restricted 27.33 0.00 restricted 27.45 0.00 restricted 27.88 0.00 restricted 28.17 0.00 restricted 28.27 0.00 restricted 28.46 0.00 restricted 28.59 0.00 restricted 28.74 0.00 restricted 28.89 0.00 restricted 29.13 0.00 restricted 29.29 0.00 restricted 29.36 0.00 restricted 29.51 0.00 restricted 29.62 0.00 restricted 29.94 0.00 restricted 30.16 0.00 restricted 30.21 0.00 restricted 30.41 0.00 restricted 30.56 0.00 restricted 30.69 0.00 restricted 30.78 0.00 restricted 31.09 0.00 restricted 31.24 0.00 restricted 31.44 0.00 restricted 31.65 0.00 restricted 31.77 0.00 restricted 31.92 0.00 restricted 31.99 0.00 restricted 32.15 0.00 restricted 32.40 0.00 restricted 32.61 0.00 restricted 32.65 0.00 restricted 32.84 0.00 restricted 32.93 0.00 restricted 33.17 0.00 restricted 33.34 0.00 restricted 33.47 0.00 restricted 33.56 0.00 restricted 34.00 0.00 restricted 34.20 0.00 restricted 34.31 0.00 restricted 34.49 0.00 restricted 34.70 0.00 restricted 35.03 0.00 restricted 35.10 0.00 restricted 35.16 0.00 restricted 35.49 0.00 restricted 35.53 0.00 restricted 35.83 0.00 restricted 36.13 0.00 restricted 36.17 0.00 restricted 36.41 0.00 restricted 36.55 0.00 restricted 36.62 0.00 restricted 37.11 0.00 restricted 37.21 0.00 restricted 37.33 0.00 restricted 37.56 0.00 restricted 37.78 0.00 restricted 37.88 0.00 restricted 38.47 0.00 restricted 38.73 0.00 restricted 38.90 0.00 restricted 39.07 0.00 restricted 39.33 0.00 restricted 39.42 0.00 restricted 39.68 0.00 restricted 39.93 0.00 restricted 40.20 0.00 restricted 40.40 0.00 restricted 40.60 0.00 restricted 40.94 0.00 restricted 41.28 0.00 restricted 41.41 0.00 restricted 41.70 0.00 restricted 41.85 0.00 restricted 42.38 0.00 restricted 42.57 0.00 restricted 42.98 0.00 restricted 43.42 0.00 restricted 43.68 0.00 restricted 43.77 0.00 restricted 43.96 0.00 restricted 44.36 0.00 restricted 44.50 0.00 restricted 44.69 0.00 restricted 45.26 0.00 restricted 45.68 0.00 restricted 46.08 0.00 restricted 46.86 0.00 restricted 47.43 0.00 restricted 47.71 0.00 restricted 47.92 0.00 restricted 48.63 0.00 restricted 48.67 0.00 restricted 48.85 0.00 restricted 49.13 0.00 restricted 49.73 0.00 restricted 50.27 0.00 restricted 50.43 0.00 restricted 50.76 0.00 restricted 51.19 0.00 restricted 51.45 0.00 restricted 51.80 0.00 restricted 52.62 0.00 restricted 52.93 0.00 restricted 53.41 0.00 restricted 53.76 0.00 restricted 54.17 0.00 restricted 54.68 0.00 restricted 55.32 0.00 restricted 56.10 0.00 restricted 56.62 0.00 restricted 56.91 0.00 restricted 57.68 0.00 restricted 58.38 0.00 restricted 58.49 0.00 restricted 59.13 0.00 restricted 59.87 0.00 restricted 60.02 0.00 restricted 60.65 0.00 restricted 60.91 0.00 restricted 61.54 0.00 restricted 62.34 0.00 restricted 62.71 0.00 restricted 63.40 0.00 restricted 63.72 0.00 restricted 66.29 0.00 restricted 66.42 0.00 restricted 67.34 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 75 Total number of negative frequencies = 0 Number of lowest frequencies = 20 (frequency threshold = 500 ) Exact dos norm = 69.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 69.01 20.00 69.00 50.00 68.66 19.66 69.00 100.00 67.88 18.88 69.00 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 = 105.542 kcal/mol ( 0.168191) vibrational contribution to enthalpy correction = 113.162 kcal/mol ( 0.180334) vibrational contribution to Entropy = 46.692 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 = 0.180339 kcal/mol ( 113.164 kcal/mol)
- model vibrational DOS enthalpy correction = 0.180332 kcal/mol ( 113.160 kcal/mol)
- vibrational DOS Entropy = 0.000075 ( 46.836 cal/mol-k)
- model vibrational DOS Entropy = 0.000075 ( 46.824 cal/mol-k)
- original gas Energy = -999.886477 (-627438.232 kcal/mol)
- original gas Enthalpy = -999.702367 (-627322.701 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -999.702363 (-627322.699 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -999.702369 (-627322.703 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000195 ( 122.192 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000195 ( 122.336 cal/mol-k,delta= 0.144)
- model DOS gas Entropy = 0.000195 ( 122.324 cal/mol-k,delta= 0.132)
- original gas Free Energy = -999.760424 (-627359.133 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -999.760488 (-627359.173 kcal/mol, delta= -0.040)
- model DOS gas Free Energy = -999.760489 (-627359.174 kcal/mol, delta= -0.041)
- original sol Free Energy = -999.789339 (-627377.277 kcal/mol)
- unadjusted DOS sol Free Energy = -999.789403 (-627377.318 kcal/mol)
- model DOS sol Free Energy = -999.789404 (-627377.318 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.180170 kcal/mol ( 113.059 kcal/mol)
- model vibrational DOS enthalpy correction = 0.180539 kcal/mol ( 113.290 kcal/mol)
- vibrational DOS Entropy = 0.000076 ( 47.736 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.452 cal/mol-k)
- original gas Energy = -999.886477 (-627438.232 kcal/mol)
- original gas Enthalpy = -999.702367 (-627322.701 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -999.702531 (-627322.805 kcal/mol, delta= -0.103)
- model DOS gas Enthalpy = -999.702163 (-627322.573 kcal/mol, delta= 0.128)
- original gas Entropy = 0.000195 ( 122.192 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000196 ( 123.236 cal/mol-k,delta= 1.044)
- model DOS gas Entropy = 0.000198 ( 123.952 cal/mol-k,delta= 1.760)
- original gas Free Energy = -999.760424 (-627359.133 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -999.761085 (-627359.547 kcal/mol, delta= -0.414)
- model DOS gas Free Energy = -999.761056 (-627359.529 kcal/mol, delta= -0.396)
- original sol Free Energy = -999.789339 (-627377.277 kcal/mol)
- unadjusted DOS sol Free Energy = -999.790000 (-627377.692 kcal/mol)
- model DOS sol Free Energy = -999.789971 (-627377.674 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.179767 kcal/mol ( 112.805 kcal/mol)
- model vibrational DOS enthalpy correction = 0.181019 kcal/mol ( 113.591 kcal/mol)
- vibrational DOS Entropy = 0.000074 ( 46.241 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.619 cal/mol-k)
- original gas Energy = -999.886477 (-627438.232 kcal/mol)
- original gas Enthalpy = -999.702367 (-627322.701 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -999.702934 (-627323.058 kcal/mol, delta= -0.356)
- model DOS gas Enthalpy = -999.701683 (-627322.272 kcal/mol, delta= 0.429)
- original gas Entropy = 0.000195 ( 122.192 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000194 ( 121.741 cal/mol-k,delta= -0.451)
- model DOS gas Entropy = 0.000198 ( 124.118 cal/mol-k,delta= 1.926)
- original gas Free Energy = -999.760424 (-627359.133 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -999.760777 (-627359.355 kcal/mol, delta= -0.222)
- model DOS gas Free Energy = -999.760655 (-627359.278 kcal/mol, delta= -0.145)
- original sol Free Energy = -999.789339 (-627377.277 kcal/mol)
- unadjusted DOS sol Free Energy = -999.789692 (-627377.499 kcal/mol)
- model DOS sol Free Energy = -999.789570 (-627377.422 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.123
2 -0.000 0.010
3 -0.000 0.314
4 0.000 0.646
5 0.000 1.221
6 0.000 0.033
7 39.880 0.047
8 74.730 1.329
9 89.180 0.334
10 115.380 1.049
11 125.510 0.198
12 163.190 0.961
13 182.210 1.121
14 210.530 0.535
15 232.270 1.074
16 246.760 0.523
17 256.610 0.069
18 276.000 1.139
19 293.640 1.081
20 335.200 0.166
21 350.800 0.412
22 380.480 0.129
23 389.760 0.686
24 437.050 1.175
25 472.250 8.645
26 495.450 4.842
27 515.650 13.989
28 551.690 3.411
29 563.220 0.563
30 625.410 1.743
31 669.500 1.611
32 683.780 4.705
33 699.920 0.902
34 726.020 2.742
35 743.960 9.736
36 768.470 3.875
37 786.580 0.754
38 807.300 1.960
39 840.190 2.418
40 895.670 16.226
41 927.390 1.569
42 967.460 10.847
43 977.540 2.529
44 1003.130 0.032
45 1020.970 9.109
46 1022.270 5.604
47 1082.240 11.886
48 1117.060 9.822
49 1161.270 10.091
50 1172.520 22.478
51 1186.170 2.863
52 1217.510 4.241
53 1293.490 34.324
54 1317.970 106.035
55 1323.860 2.264
56 1359.780 34.798
57 1375.400 39.634
58 1390.810 26.088
59 1408.220 20.981
60 1459.020 6.780
61 1486.040 20.673
62 1503.340 1.861
63 1503.830 16.206
64 1546.280 1.740
65 1571.590 11.176
66 1587.250 103.699
67 1663.540 47.674
68 1697.140 27.124
69 3055.880 3.214
70 3079.770 7.904
71 3113.890 0.023
72 3117.520 11.373
73 3144.540 0.513
74 3232.350 26.559
75 3731.470 15.791
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = YMSQJRIUGVJQCN-MRVPVSSYSA-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.