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=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 57926
Use id=% instead of esmiles to print other entries.
mformula = C8H7N3O6
iupac = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)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 = 57926
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-203221-2020-10-3-9:37:2 (download)
lumo-restricted.cube-203221-2020-10-3-9:37:2 (download)
cosmo.xyz-203221-2020-10-3-9:37:2 (download)
mo_orbital_nwchemarrows.out-1883-2021-11-3-14:37:3 (download)
image_resset: api/image_reset/57926
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 101201.900000 seconds (1 days 4 hours 6 minutes 41 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 57926
iupac = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O
mformula = C8H7N3O6
inchi = InChI=1S/C8H7N3O6/c1-4-6(9(12)13)2-7-5(3-17-11(7)16)8(4)10(14)15/h5,8H,3H2,1H3/t5-,8+/m1/s1
inchikey = RFFFJPJTIPUWRZ-XRGYYRRGSA-N
esmiles = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)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 = -924.535858 Hartrees
enthalpy correct.= 0.177293 Hartrees
entropy = 118.264 cal/mol-K
solvation energy = -20.129 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.821 kcal/mol
Honig cavity dispersion = 9.805 kcal/mol
ASA solvent accesible surface area = 392.217 Angstrom2
ASA solvent accesible volume = 370.918 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 1.21573
2 Stretch N2 O3 1.22265
3 Stretch N2 C4 1.54560
4 Stretch C4 H5 1.08617
5 Stretch C4 C6 1.51033
6 Stretch C4 C13 1.53840
7 Stretch C6 C7 1.36100
8 Stretch C6 C21 1.49854
9 Stretch C7 N8 1.49253
10 Stretch C7 C11 1.42165
11 Stretch N8 O9 1.22149
12 Stretch N8 O10 1.21953
13 Stretch C11 C12 1.36982
14 Stretch C12 C13 1.50007
15 Stretch C12 N18 1.36728
16 Stretch C13 H14 1.09329
17 Stretch C13 C15 1.53178
18 Stretch C15 H16 1.08777
19 Stretch C15 H17 1.08492
20 Stretch C15 O20 1.45812
21 Stretch N18 O19 1.19026
22 Stretch N18 O20 1.40930
23 Stretch C21 H22 1.09242
24 Stretch C21 H23 1.08819
25 Stretch C21 H24 1.08917
26 Bend O1 N2 O3 126.03388
27 Bend O1 N2 C4 118.04458
28 Bend O3 N2 C4 115.86716
29 Bend N2 C4 H5 102.76985
30 Bend N2 C4 C6 110.22788
31 Bend N2 C4 C13 110.55156
32 Bend H5 C4 C6 109.96472
33 Bend H5 C4 C13 109.76792
34 Bend C6 C4 C13 113.07135
35 Bend C4 C6 C7 118.28155
36 Bend C4 C6 C21 116.21401
37 Bend C7 C6 C21 125.42619
38 Bend C6 C7 N8 118.49657
39 Bend C6 C7 C11 126.25374
40 Bend N8 C7 C11 114.71088
41 Bend C7 N8 O9 118.58366
42 Bend C7 N8 O10 115.42221
43 Bend O9 N8 O10 125.99412
44 Bend C7 C11 C12 111.00780
45 Bend C11 C12 C13 127.15370
46 Bend C11 C12 N18 123.46186
47 Bend C13 C12 N18 109.29768
48 Bend C4 C13 C12 109.45456
49 Bend C4 C13 H14 105.26220
50 Bend C4 C13 C15 120.13806
51 Bend C12 C13 H14 109.35760
52 Bend C12 C13 C15 102.38988
53 Bend H14 C13 C15 110.00778
54 Bend C13 C15 H16 113.85993
55 Bend C13 C15 H17 114.33613
56 Bend C13 C15 O20 104.50774
57 Bend H16 C15 H17 109.86288
58 Bend H16 C15 O20 107.53508
59 Bend H17 C15 O20 106.06986
60 Bend C12 N18 O19 132.58569
61 Bend C12 N18 O20 110.74341
62 Bend O19 N18 O20 116.63450
63 Bend C15 O20 N18 107.87185
64 Bend C6 C21 H22 109.80858
65 Bend C6 C21 H23 112.20189
66 Bend C6 C21 H24 111.15635
67 Bend H22 C21 H23 106.47990
68 Bend H22 C21 H24 108.12530
69 Bend H23 C21 H24 108.88243
70 Dihedral O1 N2 C4 H5 -152.61463
71 Dihedral O1 N2 C4 C6 -35.44505
72 Dihedral O1 N2 C4 C13 90.29923
73 Dihedral N2 C4 C6 C7 108.62437
74 Dihedral N2 C4 C6 C21 -68.33498
75 Dihedral N2 C4 C13 C12 -87.19761
76 Dihedral N2 C4 C13 H14 155.36583
77 Dihedral N2 C4 C13 C15 30.71966
78 Dihedral O3 N2 C4 H5 29.90401
79 Dihedral O3 N2 C4 C6 147.07359
80 Dihedral O3 N2 C4 C13 -87.18214
81 Dihedral C4 C6 C7 N8 169.85572
82 Dihedral C4 C6 C7 C11 -19.03978
83 Dihedral C4 C6 C21 H22 98.59557
84 Dihedral C4 C6 C21 H23 -143.19665
85 Dihedral C4 C6 C21 H24 -21.00511
86 Dihedral C4 C13 C12 C11 -33.24177
87 Dihedral C4 C13 C12 N18 143.43822
88 Dihedral C4 C13 C15 H16 -26.14275
89 Dihedral C4 C13 C15 H17 101.28759
90 Dihedral C4 C13 C15 O20 -143.19139
91 Dihedral H5 C4 C6 C7 -138.76387
92 Dihedral H5 C4 C6 C21 44.27678
93 Dihedral H5 C4 C13 C12 160.12264
94 Dihedral H5 C4 C13 H14 42.68609
95 Dihedral H5 C4 C13 C15 -81.96009
96 Dihedral C6 C4 C13 C12 36.93073
97 Dihedral C6 C4 C13 H14 -80.50583
98 Dihedral C6 C4 C13 C15 154.84800
99 Dihedral C6 C7 N8 O9 57.28897
100 Dihedral C6 C7 N8 O10 -122.68273
101 Dihedral C6 C7 C11 C12 26.15836
102 Dihedral C7 C6 C4 C13 -15.68089
103 Dihedral C7 C6 C21 H22 -78.11810
104 Dihedral C7 C6 C21 H23 40.08967
105 Dihedral C7 C6 C21 H24 162.28121
106 Dihedral C7 C11 C12 C13 2.88431
107 Dihedral C7 C11 C12 N18 -173.35908
108 Dihedral N8 C7 C6 C21 -13.49232
109 Dihedral N8 C7 C11 C12 -162.44523
110 Dihedral O9 N8 C7 C11 -114.82132
111 Dihedral O10 N8 C7 C11 65.20698
112 Dihedral C11 C7 C6 C21 157.61217
113 Dihedral C11 C12 C13 H14 81.59286
114 Dihedral C11 C12 C13 C15 -161.76126
115 Dihedral C11 C12 N18 O19 -7.42560
116 Dihedral C11 C12 N18 O20 174.90143
117 Dihedral C12 C13 C15 H16 95.31316
118 Dihedral C12 C13 C15 H17 -137.25650
119 Dihedral C12 C13 C15 O20 -21.73548
120 Dihedral C12 N18 O20 C15 -12.94378
121 Dihedral C13 C4 C6 C21 167.35977
122 Dihedral C13 C12 N18 O19 175.74608
123 Dihedral C13 C12 N18 O20 -1.92689
124 Dihedral C13 C15 O20 N18 21.72489
125 Dihedral H14 C13 C12 N18 -101.72715
126 Dihedral H14 C13 C15 H16 -148.50925
127 Dihedral H14 C13 C15 H17 -21.07892
128 Dihedral H14 C13 C15 O20 94.44210
129 Dihedral C15 C13 C12 N18 14.91872
130 Dihedral C15 O20 N18 O19 168.97275
131 Dihedral H16 C15 O20 N18 -99.60387
132 Dihedral H17 C15 O20 N18 142.89034
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 57926
iupac = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O
mformula = C8H7N3O6
InChI = InChI=1S/C8H7N3O6/c1-4-6(9(12)13)2-7-5(3-17-11(7)16)8(4)10(14)15/h5,8H,3H2,1H3/t5-,8+/m1/s1
smiles = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O
esmiles = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)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
---------- 65.62 eV
--- -- ---
-- -- -- -
--- -- ---
--- -- ---
-- -- -- -
---- ----
- - - - --
- - - - --
7 - - - -
6 - - - -
7 - - - -
9 - - - -
10 - - - -
6 - - - -
11 - - - -
12 - - - -
13 - - - -
11 - - - -
6 - - - -
7 - - - -
7 - - - -
7 - - - -
10 - - - -
11 - - - -
9 - - - -
11 - - - -
12 - - - -
18 - - - -
17 - - - -
19 - - - -
14 - - - -
9 - - - -
----------
--- -- --- LUMO= -4.14 eV
HOMO= -6.94 eV ++++++++++
++++ ++++
9 + + + +
6 + + + +
+ + + + ++
7 + + + +
++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-34.69 eV +++ ++ +++
spin eig occ ---------------------------- restricted -34.69 2.00 restricted -34.57 2.00 restricted -34.56 2.00 restricted -30.42 2.00 restricted -30.08 2.00 restricted -29.94 2.00 restricted -25.51 2.00 restricted -24.24 2.00 restricted -23.32 2.00 restricted -22.10 2.00 restricted -20.90 2.00 restricted -20.35 2.00 restricted -19.52 2.00 restricted -18.34 2.00 restricted -17.59 2.00 restricted -17.04 2.00 restricted -16.46 2.00 restricted -16.26 2.00 restricted -15.99 2.00 restricted -15.77 2.00 restricted -15.54 2.00 restricted -15.35 2.00 restricted -15.21 2.00 restricted -14.97 2.00 restricted -14.20 2.00 restricted -13.87 2.00 restricted -13.64 2.00 restricted -12.99 2.00 restricted -12.46 2.00 restricted -12.37 2.00 restricted -11.95 2.00 restricted -11.71 2.00 restricted -11.51 2.00 restricted -10.82 2.00 restricted -10.22 2.00 restricted -9.91 2.00 restricted -9.86 2.00 restricted -9.69 2.00 restricted -9.61 2.00 restricted -9.57 2.00 restricted -9.41 2.00 restricted -9.27 2.00 restricted -8.89 2.00 restricted -7.70 2.00 restricted -6.94 2.00 restricted -4.14 0.00 restricted -3.16 0.00 restricted -2.99 0.00 restricted -1.58 0.00 restricted -0.19 0.00 restricted 0.09 0.00 restricted 0.29 0.00 restricted 0.42 0.00 restricted 0.58 0.00 restricted 0.80 0.00 restricted 0.89 0.00 restricted 0.98 0.00 restricted 1.06 0.00 restricted 1.35 0.00 restricted 1.51 0.00 restricted 1.68 0.00 restricted 1.91 0.00 restricted 1.94 0.00 restricted 2.08 0.00 restricted 2.27 0.00 restricted 2.43 0.00 restricted 2.48 0.00 restricted 2.61 0.00 restricted 2.69 0.00 restricted 2.80 0.00 restricted 2.92 0.00 restricted 3.09 0.00 restricted 3.19 0.00 restricted 3.28 0.00 restricted 3.37 0.00 restricted 3.43 0.00 restricted 3.53 0.00 restricted 3.69 0.00 restricted 3.79 0.00 restricted 3.86 0.00 restricted 3.92 0.00 restricted 4.07 0.00 restricted 4.19 0.00 restricted 4.32 0.00 restricted 4.36 0.00 restricted 4.43 0.00 restricted 4.53 0.00 restricted 4.70 0.00 restricted 4.88 0.00 restricted 5.02 0.00 restricted 5.20 0.00 restricted 5.24 0.00 restricted 5.30 0.00 restricted 5.46 0.00 restricted 5.57 0.00 restricted 5.75 0.00 restricted 5.82 0.00 restricted 5.87 0.00 restricted 6.14 0.00 restricted 6.21 0.00 restricted 6.52 0.00 restricted 6.58 0.00 restricted 6.67 0.00 restricted 6.80 0.00 restricted 7.00 0.00 restricted 7.07 0.00 restricted 7.17 0.00 restricted 7.23 0.00 restricted 7.31 0.00 restricted 7.60 0.00 restricted 7.70 0.00 restricted 7.76 0.00 restricted 7.92 0.00 restricted 7.97 0.00 restricted 8.13 0.00 restricted 8.29 0.00 restricted 8.41 0.00 restricted 8.47 0.00 restricted 8.60 0.00 restricted 8.68 0.00 restricted 8.87 0.00 restricted 8.90 0.00 restricted 9.10 0.00 restricted 9.14 0.00 restricted 9.29 0.00 restricted 9.32 0.00 restricted 9.40 0.00 restricted 9.60 0.00 restricted 9.66 0.00 restricted 9.80 0.00 restricted 9.83 0.00 restricted 10.09 0.00 restricted 10.12 0.00 restricted 10.50 0.00 restricted 10.66 0.00 restricted 10.80 0.00 restricted 10.96 0.00 restricted 11.08 0.00 restricted 11.41 0.00 restricted 11.73 0.00 restricted 11.75 0.00 restricted 11.87 0.00 restricted 12.33 0.00 restricted 12.39 0.00 restricted 12.64 0.00 restricted 12.93 0.00 restricted 13.12 0.00 restricted 13.19 0.00 restricted 13.37 0.00 restricted 13.60 0.00 restricted 13.85 0.00 restricted 14.09 0.00 restricted 14.15 0.00 restricted 14.37 0.00 restricted 14.52 0.00 restricted 14.84 0.00 restricted 15.02 0.00 restricted 15.29 0.00 restricted 15.53 0.00 restricted 15.76 0.00 restricted 15.96 0.00 restricted 16.16 0.00 restricted 16.26 0.00 restricted 16.62 0.00 restricted 16.72 0.00 restricted 16.85 0.00 restricted 16.92 0.00 restricted 17.16 0.00 restricted 17.37 0.00 restricted 17.54 0.00 restricted 17.68 0.00 restricted 17.86 0.00 restricted 17.98 0.00 restricted 18.15 0.00 restricted 18.43 0.00 restricted 18.57 0.00 restricted 18.88 0.00 restricted 19.02 0.00 restricted 19.18 0.00 restricted 19.63 0.00 restricted 19.75 0.00 restricted 20.04 0.00 restricted 20.34 0.00 restricted 20.59 0.00 restricted 21.06 0.00 restricted 21.52 0.00 restricted 21.61 0.00 restricted 22.03 0.00 restricted 22.44 0.00 restricted 22.79 0.00 restricted 22.83 0.00 restricted 23.18 0.00 restricted 23.46 0.00 restricted 23.66 0.00 restricted 23.75 0.00 restricted 24.23 0.00 restricted 24.45 0.00 restricted 24.77 0.00 restricted 25.13 0.00 restricted 25.26 0.00 restricted 25.96 0.00 restricted 26.26 0.00 restricted 26.75 0.00 restricted 26.92 0.00 restricted 27.32 0.00 restricted 27.62 0.00 restricted 28.04 0.00 restricted 28.16 0.00 restricted 28.30 0.00 restricted 28.56 0.00 restricted 28.79 0.00 restricted 28.86 0.00 restricted 28.94 0.00 restricted 29.16 0.00 restricted 29.19 0.00 restricted 29.53 0.00 restricted 29.69 0.00 restricted 29.81 0.00 restricted 30.00 0.00 restricted 30.07 0.00 restricted 30.24 0.00 restricted 30.49 0.00 restricted 30.61 0.00 restricted 30.88 0.00 restricted 30.99 0.00 restricted 31.21 0.00 restricted 31.31 0.00 restricted 31.36 0.00 restricted 31.65 0.00 restricted 31.80 0.00 restricted 32.02 0.00 restricted 32.14 0.00 restricted 32.19 0.00 restricted 32.49 0.00 restricted 32.63 0.00 restricted 32.93 0.00 restricted 32.99 0.00 restricted 33.08 0.00 restricted 33.30 0.00 restricted 33.41 0.00 restricted 33.47 0.00 restricted 33.66 0.00 restricted 34.02 0.00 restricted 34.21 0.00 restricted 34.27 0.00 restricted 34.67 0.00 restricted 34.84 0.00 restricted 34.93 0.00 restricted 35.00 0.00 restricted 35.23 0.00 restricted 35.42 0.00 restricted 35.50 0.00 restricted 35.72 0.00 restricted 36.45 0.00 restricted 36.75 0.00 restricted 37.03 0.00 restricted 37.11 0.00 restricted 37.49 0.00 restricted 37.69 0.00 restricted 38.05 0.00 restricted 38.15 0.00 restricted 38.24 0.00 restricted 38.68 0.00 restricted 38.83 0.00 restricted 39.09 0.00 restricted 39.19 0.00 restricted 39.38 0.00 restricted 39.64 0.00 restricted 39.93 0.00 restricted 40.22 0.00 restricted 40.26 0.00 restricted 40.54 0.00 restricted 40.62 0.00 restricted 40.97 0.00 restricted 41.26 0.00 restricted 41.65 0.00 restricted 41.97 0.00 restricted 42.02 0.00 restricted 42.57 0.00 restricted 42.84 0.00 restricted 42.90 0.00 restricted 43.19 0.00 restricted 43.41 0.00 restricted 43.68 0.00 restricted 43.84 0.00 restricted 44.19 0.00 restricted 44.42 0.00 restricted 44.89 0.00 restricted 45.31 0.00 restricted 45.76 0.00 restricted 45.99 0.00 restricted 46.35 0.00 restricted 47.04 0.00 restricted 47.12 0.00 restricted 47.23 0.00 restricted 47.57 0.00 restricted 47.82 0.00 restricted 48.10 0.00 restricted 48.28 0.00 restricted 48.51 0.00 restricted 48.75 0.00 restricted 49.38 0.00 restricted 49.93 0.00 restricted 50.31 0.00 restricted 51.09 0.00 restricted 51.31 0.00 restricted 51.50 0.00 restricted 51.88 0.00 restricted 52.48 0.00 restricted 53.31 0.00 restricted 54.43 0.00 restricted 54.56 0.00 restricted 54.95 0.00 restricted 55.05 0.00 restricted 56.99 0.00 restricted 57.72 0.00 restricted 58.03 0.00 restricted 58.64 0.00 restricted 59.48 0.00 restricted 60.49 0.00 restricted 60.73 0.00 restricted 61.22 0.00 restricted 61.71 0.00 restricted 62.36 0.00 restricted 62.77 0.00 restricted 62.79 0.00 restricted 63.85 0.00 restricted 65.62 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 72 Total number of negative frequencies = 1 - w_negative = -23.7 cm-1 Number of lowest frequencies = 16 (frequency threshold = 500 ) Exact dos norm = 66.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 65.00 16.00 66.00 50.00 64.69 15.69 66.00 100.00 63.78 14.78 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 = 101.993 kcal/mol ( 0.162537) vibrational contribution to enthalpy correction = 108.884 kcal/mol ( 0.173518) vibrational contribution to Entropy = 43.351 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 = 0.173521 kcal/mol ( 108.886 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174577 kcal/mol ( 109.549 kcal/mol)
- vibrational DOS Entropy = 0.000069 ( 43.467 cal/mol-k)
- model vibrational DOS Entropy = 0.000073 ( 45.835 cal/mol-k)
- original gas Energy = -924.535858 (-580155.005 kcal/mol)
- original gas Enthalpy = -924.358565 (-580043.752 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -924.358561 (-580043.750 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -924.357505 (-580043.087 kcal/mol, delta= 0.665)
- original gas Entropy = 0.000188 ( 118.264 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000189 ( 118.381 cal/mol-k,delta= 0.117)
- model DOS gas Entropy = 0.000192 ( 120.748 cal/mol-k,delta= 2.484)
- original gas Free Energy = -924.414756 (-580079.012 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -924.414807 (-580079.045 kcal/mol, delta= -0.032)
- model DOS gas Free Energy = -924.414877 (-580079.089 kcal/mol, delta= -0.076)
- original sol Free Energy = -924.446833 (-580099.141 kcal/mol)
- unadjusted DOS sol Free Energy = -924.446885 (-580099.174 kcal/mol)
- model DOS sol Free Energy = -924.446954 (-580099.217 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.173364 kcal/mol ( 108.787 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174759 kcal/mol ( 109.663 kcal/mol)
- vibrational DOS Entropy = 0.000072 ( 44.974 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.257 cal/mol-k)
- original gas Energy = -924.535858 (-580155.005 kcal/mol)
- original gas Enthalpy = -924.358565 (-580043.752 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -924.358719 (-580043.849 kcal/mol, delta= -0.097)
- model DOS gas Enthalpy = -924.357324 (-580042.973 kcal/mol, delta= 0.779)
- original gas Entropy = 0.000188 ( 118.264 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000191 ( 119.887 cal/mol-k,delta= 1.623)
- model DOS gas Entropy = 0.000196 ( 123.170 cal/mol-k,delta= 4.906)
- original gas Free Energy = -924.414756 (-580079.012 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -924.415681 (-580079.593 kcal/mol, delta= -0.581)
- model DOS gas Free Energy = -924.415846 (-580079.697 kcal/mol, delta= -0.684)
- original sol Free Energy = -924.446833 (-580099.141 kcal/mol)
- unadjusted DOS sol Free Energy = -924.447758 (-580099.722 kcal/mol)
- model DOS sol Free Energy = -924.447923 (-580099.825 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.172807 kcal/mol ( 108.438 kcal/mol)
- model vibrational DOS enthalpy correction = 0.175216 kcal/mol ( 109.950 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.416 cal/mol-k)
- model vibrational DOS Entropy = 0.000076 ( 47.882 cal/mol-k)
- original gas Energy = -924.535858 (-580155.005 kcal/mol)
- original gas Enthalpy = -924.358565 (-580043.752 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -924.359275 (-580044.198 kcal/mol, delta= -0.446)
- model DOS gas Enthalpy = -924.356866 (-580042.686 kcal/mol, delta= 1.066)
- original gas Entropy = 0.000188 ( 118.264 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.330 cal/mol-k,delta= -0.934)
- model DOS gas Entropy = 0.000196 ( 122.795 cal/mol-k,delta= 4.531)
- original gas Free Energy = -924.414756 (-580079.012 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -924.415022 (-580079.180 kcal/mol, delta= -0.167)
- model DOS gas Free Energy = -924.415210 (-580079.298 kcal/mol, delta= -0.285)
- original sol Free Energy = -924.446833 (-580099.141 kcal/mol)
- unadjusted DOS sol Free Energy = -924.447100 (-580099.309 kcal/mol)
- model DOS sol Free Energy = -924.447288 (-580099.427 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -23.720 0.586
2 -0.000 0.565
3 -0.000 0.247
4 -0.000 0.594
5 0.000 0.433
6 0.000 0.492
7 0.000 1.226
8 55.760 2.093
9 70.850 0.324
10 77.440 1.165
11 96.800 0.048
12 111.070 0.697
13 148.570 1.412
14 173.120 1.337
15 182.940 0.836
16 198.500 0.601
17 266.220 0.530
18 278.110 0.718
19 316.940 0.546
20 334.620 1.386
21 363.110 0.072
22 383.970 7.038
23 435.530 0.258
24 517.960 0.264
25 552.450 1.317
26 586.090 2.754
27 619.700 5.695
28 644.510 6.287
29 675.550 6.605
30 699.120 1.855
31 721.230 2.945
32 742.070 6.262
33 755.970 10.523
34 795.810 10.782
35 828.470 2.359
36 855.660 2.368
37 873.800 3.119
38 922.700 25.315
39 973.400 0.077
40 992.760 2.140
41 1019.920 4.753
42 1035.530 11.269
43 1057.970 2.424
44 1098.010 6.043
45 1103.540 7.144
46 1155.860 0.326
47 1226.860 25.392
48 1235.070 10.229
49 1252.840 14.508
50 1282.030 17.106
51 1294.910 4.769
52 1336.040 4.484
53 1349.900 5.306
54 1388.750 32.047
55 1399.020 22.062
56 1412.220 14.138
57 1415.930 2.648
58 1454.740 93.624
59 1473.750 15.523
60 1491.840 10.820
61 1524.540 1.550
62 1558.510 13.002
63 1598.500 63.169
64 1623.700 49.592
65 1683.300 107.761
66 3024.940 7.373
67 3051.470 16.919
68 3088.300 1.402
69 3091.450 4.097
70 3118.240 1.782
71 3131.560 25.718
72 3149.370 9.151
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RFFFJPJTIPUWRZ-XRGYYRRGSA-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.