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 = CO[C@]1(O)CC=C(C=C1N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79608
Use id=% instead of esmiles to print other entries.
mformula = C7H8N2O6
iupac = CO[C@]1(O)CC=C(C=C1N(=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 = 79608
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-495713-2024-4-9-10:54:22 (download)
lumo-restricted.cube-495713-2024-4-9-10:54:22 (download)
dft-b3lyp-183417.cosmo.xyz-495713-2024-4-9-10:54:22 (download)
image_resset: api/image_reset/79608
Calculation performed by Eric Bylaska - arrow16.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 91457.500000 seconds (1 days 1 hours 24 minutes 17 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79608
iupac = CO[C@]1(O)CC=C(C=C1N(=O)=O)N(=O)=O
mformula = C7H8N2O6
inchi = InChI=1S/C7H8N2O6/c1-15-7(10)3-2-5(8(11)12)4-6(7)9(13)14/h2,4,10H,3H2,1H3/t7-/m1/s1
inchikey = CGRDQPSXLSCHAF-SSDOTTSWSA-N
esmiles = CO[C@]1(O)CC=C(C=C1N(=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 = -832.430627 Hartrees
enthalpy correct.= 0.178033 Hartrees
entropy = 116.604 cal/mol-K
solvation energy = -17.757 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.733 kcal/mol
Honig cavity dispersion = 9.364 kcal/mol
ASA solvent accesible surface area = 374.543 Angstrom2
ASA solvent accesible volume = 350.997 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 23
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.43475
2 Stretch C1 H16 1.08631
3 Stretch C1 H17 1.08714
4 Stretch C1 H18 1.08960
5 Stretch O2 C3 1.40886
6 Stretch C3 O4 1.40438
7 Stretch C3 C5 1.54249
8 Stretch C3 C12 1.53186
9 Stretch O4 H19 0.96368
10 Stretch C5 C6 1.49163
11 Stretch C5 H20 1.09553
12 Stretch C5 H21 1.09000
13 Stretch C6 C7 1.33606
14 Stretch C6 H22 1.07984
15 Stretch C7 N8 1.47334
16 Stretch C7 C11 1.44749
17 Stretch N8 O9 1.22515
18 Stretch N8 O10 1.22322
19 Stretch C11 C12 1.33675
20 Stretch C11 H23 1.07827
21 Stretch C12 N13 1.47071
22 Stretch N13 O14 1.22538
23 Stretch N13 O15 1.22274
24 Bend O2 C1 H16 105.15832
25 Bend O2 C1 H17 111.44923
26 Bend O2 C1 H18 111.14056
27 Bend H16 C1 H17 110.30540
28 Bend H16 C1 H18 109.43523
29 Bend H17 C1 H18 109.28206
30 Bend C1 O2 C3 119.03850
31 Bend O2 C3 O4 112.39794
32 Bend O2 C3 C5 103.65473
33 Bend O2 C3 C12 113.87950
34 Bend O4 C3 C5 110.70217
35 Bend O4 C3 C12 108.05940
36 Bend C5 C3 C12 108.02388
37 Bend C3 O4 H19 108.00725
38 Bend C3 C5 C6 114.24263
39 Bend C3 C5 H20 108.32208
40 Bend C3 C5 H21 107.66501
41 Bend C6 C5 H20 108.23739
42 Bend C6 C5 H21 110.74228
43 Bend H20 C5 H21 107.39985
44 Bend C5 C6 C7 119.06941
45 Bend C5 C6 H22 120.71570
46 Bend C7 C6 H22 120.14496
47 Bend C6 C7 N8 120.01309
48 Bend C6 C7 C11 121.81233
49 Bend N8 C7 C11 118.10091
50 Bend C7 N8 O9 116.82971
51 Bend C7 N8 O10 118.02683
52 Bend O9 N8 O10 125.14327
53 Bend C7 C11 C12 119.82365
54 Bend C7 C11 H23 119.39005
55 Bend C12 C11 H23 120.77603
56 Bend C3 C12 C11 121.58781
57 Bend C3 C12 N13 121.12109
58 Bend C11 C12 N13 117.23480
59 Bend C12 N13 O14 117.27542
60 Bend C12 N13 O15 117.57939
61 Bend O14 N13 O15 125.13712
62 Dihedral C1 O2 C3 O4 -63.28427
63 Dihedral C1 O2 C3 C5 177.13841
64 Dihedral C1 O2 C3 C12 60.02379
65 Dihedral O2 C3 O4 H19 -50.90521
66 Dihedral O2 C3 C5 C6 -77.28297
67 Dihedral O2 C3 C5 H20 162.00856
68 Dihedral O2 C3 C5 H21 46.15606
69 Dihedral O2 C3 C12 C11 81.76619
70 Dihedral O2 C3 C12 N13 -95.42936
71 Dihedral C3 O2 C1 H16 171.64454
72 Dihedral C3 O2 C1 H17 52.12469
73 Dihedral C3 O2 C1 H18 -70.03726
74 Dihedral C3 C5 C6 C7 -29.76423
75 Dihedral C3 C5 C6 H22 153.27238
76 Dihedral C3 C12 C11 C7 4.40119
77 Dihedral C3 C12 C11 H23 -176.77154
78 Dihedral C3 C12 N13 O14 -148.46378
79 Dihedral C3 C12 N13 O15 32.51556
80 Dihedral O4 C3 C5 C6 161.98687
81 Dihedral O4 C3 C5 H20 41.27840
82 Dihedral O4 C3 C5 H21 -74.57410
83 Dihedral O4 C3 C12 C11 -152.59640
84 Dihedral O4 C3 C12 N13 30.20805
85 Dihedral C5 C3 O4 H19 64.48024
86 Dihedral C5 C3 C12 C11 -32.78730
87 Dihedral C5 C3 C12 N13 150.01716
88 Dihedral C5 C6 C7 N8 -178.09628
89 Dihedral C5 C6 C7 C11 -1.27738
90 Dihedral C6 C5 C3 C12 43.85723
91 Dihedral C6 C7 N8 O9 179.54297
92 Dihedral C6 C7 N8 O10 -0.60681
93 Dihedral C6 C7 C11 C12 15.19530
94 Dihedral C6 C7 C11 H23 -163.64828
95 Dihedral C7 C6 C5 H20 90.99130
96 Dihedral C7 C6 C5 H21 -151.52705
97 Dihedral C7 C11 C12 N13 -178.29890
98 Dihedral N8 C7 C6 H22 -1.11516
99 Dihedral N8 C7 C11 C12 -167.92728
100 Dihedral N8 C7 C11 H23 13.22914
101 Dihedral O9 N8 C7 C11 2.60733
102 Dihedral O10 N8 C7 C11 -177.54246
103 Dihedral C11 C7 C6 H22 175.70375
104 Dihedral C11 C12 N13 O14 34.22294
105 Dihedral C11 C12 N13 O15 -144.79772
106 Dihedral C12 C3 O4 H19 -177.41177
107 Dihedral C12 C3 C5 H20 -76.85125
108 Dihedral C12 C3 C5 H21 167.29625
109 Dihedral N13 C12 C11 H23 0.52836
110 Dihedral H20 C5 C6 H22 -85.97209
111 Dihedral H21 C5 C6 H22 31.50956
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79608
iupac = CO[C@]1(O)CC=C(C=C1N(=O)=O)N(=O)=O
mformula = C7H8N2O6
InChI = InChI=1S/C7H8N2O6/c1-15-7(10)3-2-5(8(11)12)4-6(7)9(13)14/h2,4,10H,3H2,1H3/t7-/m1/s1
smiles = CO[C@]1(O)CC=C(C=C1N(=O)=O)N(=O)=O
esmiles = CO[C@]1(O)CC=C(C=C1N(=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
---- ---- 67.04 eV
---- ----
---- ----
---- ----
--- -- ---
---- ----
--- -- ---
-- -- -- -
- - - - --
-- -- -- -
7 - - - -
7 - - - -
6 - - - -
8 - - - -
6 - - - -
7 - - - -
10 - - - -
10 - - - -
10 - - - -
8 - - - -
- - - - --
9 - - - -
7 - - - -
7 - - - -
10 - - - -
9 - - - -
8 - - - -
9 - - - -
17 - - - -
12 - - - -
18 - - - -
17 - - - -
11 - - - -
----------
---- ---- LUMO= -3.41 eV
HOMO= -7.59 eV ++++ ++++
9 + + + +
6 + + + +
+++ ++ +++
8 + + + +
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
+++ ++ +++
-34.40 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.40 2.00 restricted -34.34 2.00 restricted -29.95 2.00 restricted -29.72 2.00 restricted -29.62 2.00 restricted -28.05 2.00 restricted -24.80 2.00 restricted -23.12 2.00 restricted -21.99 2.00 restricted -20.10 2.00 restricted -19.99 2.00 restricted -18.62 2.00 restricted -18.04 2.00 restricted -16.74 2.00 restricted -16.30 2.00 restricted -15.59 2.00 restricted -15.43 2.00 restricted -15.20 2.00 restricted -15.14 2.00 restricted -15.02 2.00 restricted -14.91 2.00 restricted -14.67 2.00 restricted -13.87 2.00 restricted -13.06 2.00 restricted -12.55 2.00 restricted -12.24 2.00 restricted -12.07 2.00 restricted -11.47 2.00 restricted -11.45 2.00 restricted -11.00 2.00 restricted -10.05 2.00 restricted -9.71 2.00 restricted -9.56 2.00 restricted -9.52 2.00 restricted -9.43 2.00 restricted -9.33 2.00 restricted -9.04 2.00 restricted -8.93 2.00 restricted -8.71 2.00 restricted -8.17 2.00 restricted -7.59 2.00 restricted -3.41 0.00 restricted -3.12 0.00 restricted -1.37 0.00 restricted -0.21 0.00 restricted 0.16 0.00 restricted 0.25 0.00 restricted 0.42 0.00 restricted 0.85 0.00 restricted 0.87 0.00 restricted 0.99 0.00 restricted 1.10 0.00 restricted 1.30 0.00 restricted 1.40 0.00 restricted 1.68 0.00 restricted 2.03 0.00 restricted 2.09 0.00 restricted 2.22 0.00 restricted 2.38 0.00 restricted 2.65 0.00 restricted 2.66 0.00 restricted 2.83 0.00 restricted 3.00 0.00 restricted 3.10 0.00 restricted 3.11 0.00 restricted 3.31 0.00 restricted 3.44 0.00 restricted 3.53 0.00 restricted 3.65 0.00 restricted 3.73 0.00 restricted 3.79 0.00 restricted 3.85 0.00 restricted 3.95 0.00 restricted 4.07 0.00 restricted 4.09 0.00 restricted 4.36 0.00 restricted 4.38 0.00 restricted 4.60 0.00 restricted 4.64 0.00 restricted 4.70 0.00 restricted 4.81 0.00 restricted 5.01 0.00 restricted 5.17 0.00 restricted 5.30 0.00 restricted 5.38 0.00 restricted 5.51 0.00 restricted 5.61 0.00 restricted 5.80 0.00 restricted 5.85 0.00 restricted 5.97 0.00 restricted 6.18 0.00 restricted 6.44 0.00 restricted 6.65 0.00 restricted 6.77 0.00 restricted 6.89 0.00 restricted 7.12 0.00 restricted 7.24 0.00 restricted 7.26 0.00 restricted 7.44 0.00 restricted 7.60 0.00 restricted 7.69 0.00 restricted 7.79 0.00 restricted 8.09 0.00 restricted 8.19 0.00 restricted 8.41 0.00 restricted 8.49 0.00 restricted 8.58 0.00 restricted 8.65 0.00 restricted 8.71 0.00 restricted 8.81 0.00 restricted 9.01 0.00 restricted 9.09 0.00 restricted 9.21 0.00 restricted 9.40 0.00 restricted 9.50 0.00 restricted 9.53 0.00 restricted 9.75 0.00 restricted 9.95 0.00 restricted 10.02 0.00 restricted 10.15 0.00 restricted 10.29 0.00 restricted 10.37 0.00 restricted 10.60 0.00 restricted 10.93 0.00 restricted 11.25 0.00 restricted 11.31 0.00 restricted 11.51 0.00 restricted 11.59 0.00 restricted 12.20 0.00 restricted 12.39 0.00 restricted 12.91 0.00 restricted 13.07 0.00 restricted 13.70 0.00 restricted 13.88 0.00 restricted 14.02 0.00 restricted 14.18 0.00 restricted 14.27 0.00 restricted 14.81 0.00 restricted 14.97 0.00 restricted 15.11 0.00 restricted 15.22 0.00 restricted 15.37 0.00 restricted 15.61 0.00 restricted 15.95 0.00 restricted 16.10 0.00 restricted 16.43 0.00 restricted 16.60 0.00 restricted 16.72 0.00 restricted 17.00 0.00 restricted 17.16 0.00 restricted 17.35 0.00 restricted 17.44 0.00 restricted 17.59 0.00 restricted 17.92 0.00 restricted 18.10 0.00 restricted 18.46 0.00 restricted 18.66 0.00 restricted 18.99 0.00 restricted 19.27 0.00 restricted 19.63 0.00 restricted 19.87 0.00 restricted 20.44 0.00 restricted 21.07 0.00 restricted 21.26 0.00 restricted 21.67 0.00 restricted 21.92 0.00 restricted 22.08 0.00 restricted 22.28 0.00 restricted 22.51 0.00 restricted 22.77 0.00 restricted 23.00 0.00 restricted 23.34 0.00 restricted 23.46 0.00 restricted 23.83 0.00 restricted 23.98 0.00 restricted 24.23 0.00 restricted 24.40 0.00 restricted 24.56 0.00 restricted 25.30 0.00 restricted 25.61 0.00 restricted 26.13 0.00 restricted 26.39 0.00 restricted 26.60 0.00 restricted 26.95 0.00 restricted 27.65 0.00 restricted 27.70 0.00 restricted 28.00 0.00 restricted 28.03 0.00 restricted 28.34 0.00 restricted 28.39 0.00 restricted 28.69 0.00 restricted 28.85 0.00 restricted 28.93 0.00 restricted 29.27 0.00 restricted 29.38 0.00 restricted 29.70 0.00 restricted 29.75 0.00 restricted 29.90 0.00 restricted 30.14 0.00 restricted 30.37 0.00 restricted 30.50 0.00 restricted 30.88 0.00 restricted 30.97 0.00 restricted 31.07 0.00 restricted 31.34 0.00 restricted 31.60 0.00 restricted 31.75 0.00 restricted 31.89 0.00 restricted 32.21 0.00 restricted 32.47 0.00 restricted 32.85 0.00 restricted 33.00 0.00 restricted 33.12 0.00 restricted 33.25 0.00 restricted 33.36 0.00 restricted 33.54 0.00 restricted 33.84 0.00 restricted 34.05 0.00 restricted 34.37 0.00 restricted 34.70 0.00 restricted 34.88 0.00 restricted 35.19 0.00 restricted 35.35 0.00 restricted 35.80 0.00 restricted 36.04 0.00 restricted 36.20 0.00 restricted 36.47 0.00 restricted 36.99 0.00 restricted 37.27 0.00 restricted 37.61 0.00 restricted 37.93 0.00 restricted 38.19 0.00 restricted 38.31 0.00 restricted 38.38 0.00 restricted 39.11 0.00 restricted 39.29 0.00 restricted 39.66 0.00 restricted 39.93 0.00 restricted 40.11 0.00 restricted 40.32 0.00 restricted 40.58 0.00 restricted 40.71 0.00 restricted 41.30 0.00 restricted 41.35 0.00 restricted 42.05 0.00 restricted 42.62 0.00 restricted 42.93 0.00 restricted 42.96 0.00 restricted 43.29 0.00 restricted 43.33 0.00 restricted 43.56 0.00 restricted 44.15 0.00 restricted 44.27 0.00 restricted 44.47 0.00 restricted 44.82 0.00 restricted 45.34 0.00 restricted 45.41 0.00 restricted 46.04 0.00 restricted 46.43 0.00 restricted 46.84 0.00 restricted 46.97 0.00 restricted 47.26 0.00 restricted 47.95 0.00 restricted 48.33 0.00 restricted 48.51 0.00 restricted 49.32 0.00 restricted 49.74 0.00 restricted 50.07 0.00 restricted 50.83 0.00 restricted 51.19 0.00 restricted 51.43 0.00 restricted 51.79 0.00 restricted 52.12 0.00 restricted 52.89 0.00 restricted 53.11 0.00 restricted 54.01 0.00 restricted 55.47 0.00 restricted 55.61 0.00 restricted 56.05 0.00 restricted 56.40 0.00 restricted 57.82 0.00 restricted 58.56 0.00 restricted 58.94 0.00 restricted 59.95 0.00 restricted 61.62 0.00 restricted 61.90 0.00 restricted 62.74 0.00 restricted 64.23 0.00 restricted 65.82 0.00 restricted 66.79 0.00 restricted 67.04 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 69 Total number of negative frequencies = 0 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 63.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 63.01 16.99 63.00 50.00 62.64 16.64 63.00 100.00 61.90 15.90 63.00 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 = 102.510 kcal/mol ( 0.163360) vibrational contribution to enthalpy correction = 109.348 kcal/mol ( 0.174258) vibrational contribution to Entropy = 42.625 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 = 0.174262 kcal/mol ( 109.351 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174256 kcal/mol ( 109.347 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.749 cal/mol-k)
- model vibrational DOS Entropy = 0.000068 ( 42.736 cal/mol-k)
- original gas Energy = -832.430627 (-522358.101 kcal/mol)
- original gas Enthalpy = -832.252594 (-522246.383 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -832.252590 (-522246.381 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -832.252596 (-522246.385 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000186 ( 116.604 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000186 ( 116.728 cal/mol-k,delta= 0.124)
- model DOS gas Entropy = 0.000186 ( 116.716 cal/mol-k,delta= 0.112)
- original gas Free Energy = -832.307996 (-522281.149 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -832.308052 (-522281.184 kcal/mol, delta= -0.035)
- model DOS gas Free Energy = -832.308052 (-522281.184 kcal/mol, delta= -0.035)
- original sol Free Energy = -832.336294 (-522298.906 kcal/mol)
- unadjusted DOS sol Free Energy = -832.336350 (-522298.941 kcal/mol)
- model DOS sol Free Energy = -832.336350 (-522298.941 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.174065 kcal/mol ( 109.227 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174448 kcal/mol ( 109.468 kcal/mol)
- vibrational DOS Entropy = 0.000070 ( 43.647 cal/mol-k)
- model vibrational DOS Entropy = 0.000071 ( 44.471 cal/mol-k)
- original gas Energy = -832.430627 (-522358.101 kcal/mol)
- original gas Enthalpy = -832.252594 (-522246.383 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -832.252787 (-522246.504 kcal/mol, delta= -0.121)
- model DOS gas Enthalpy = -832.252404 (-522246.264 kcal/mol, delta= 0.119)
- original gas Entropy = 0.000186 ( 116.604 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.626 cal/mol-k,delta= 1.022)
- model DOS gas Entropy = 0.000189 ( 118.450 cal/mol-k,delta= 1.846)
- original gas Free Energy = -832.307996 (-522281.149 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -832.308675 (-522281.575 kcal/mol, delta= -0.426)
- model DOS gas Free Energy = -832.308683 (-522281.580 kcal/mol, delta= -0.431)
- original sol Free Energy = -832.336294 (-522298.906 kcal/mol)
- unadjusted DOS sol Free Energy = -832.336973 (-522299.332 kcal/mol)
- model DOS sol Free Energy = -832.336981 (-522299.337 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.173654 kcal/mol ( 108.969 kcal/mol)
- model vibrational DOS enthalpy correction = 0.174855 kcal/mol ( 109.723 kcal/mol)
- vibrational DOS Entropy = 0.000066 ( 41.703 cal/mol-k)
- model vibrational DOS Entropy = 0.000070 ( 44.207 cal/mol-k)
- original gas Energy = -832.430627 (-522358.101 kcal/mol)
- original gas Enthalpy = -832.252594 (-522246.383 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -832.253198 (-522246.763 kcal/mol, delta= -0.379)
- model DOS gas Enthalpy = -832.251997 (-522246.008 kcal/mol, delta= 0.375)
- original gas Entropy = 0.000186 ( 116.604 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000184 ( 115.682 cal/mol-k,delta= -0.922)
- model DOS gas Entropy = 0.000188 ( 118.187 cal/mol-k,delta= 1.583)
- original gas Free Energy = -832.307996 (-522281.149 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -832.308163 (-522281.253 kcal/mol, delta= -0.104)
- model DOS gas Free Energy = -832.308151 (-522281.246 kcal/mol, delta= -0.097)
- original sol Free Energy = -832.336294 (-522298.906 kcal/mol)
- unadjusted DOS sol Free Energy = -832.336461 (-522299.011 kcal/mol)
- model DOS sol Free Energy = -832.336449 (-522299.003 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.256
2 0.000 0.181
3 0.000 0.229
4 0.000 0.390
5 0.000 0.388
6 0.000 0.116
7 52.300 0.041
8 58.810 0.095
9 70.330 0.658
10 125.790 2.826
11 146.630 0.687
12 168.590 2.042
13 203.900 0.051
14 217.220 0.359
15 229.790 0.172
16 253.580 2.953
17 283.430 7.396
18 301.100 10.370
19 322.430 2.257
20 335.230 3.689
21 349.740 1.260
22 399.150 3.769
23 466.850 2.710
24 523.300 0.546
25 530.100 1.132
26 558.110 6.779
27 617.230 0.122
28 633.500 2.254
29 702.220 9.429
30 750.970 8.220
31 765.700 2.178
32 786.530 6.418
33 809.950 4.135
34 844.880 2.310
35 910.330 9.836
36 927.740 11.864
37 957.750 6.503
38 1027.060 13.598
39 1031.500 3.951
40 1041.450 9.410
41 1082.360 42.723
42 1098.780 27.907
43 1118.670 10.874
44 1164.510 15.178
45 1179.300 1.150
46 1214.170 4.322
47 1234.880 1.774
48 1286.670 16.760
49 1340.440 4.250
50 1358.920 108.512
51 1376.260 48.483
52 1383.150 4.946
53 1412.440 4.787
54 1447.480 3.539
55 1478.250 13.874
56 1498.400 4.437
57 1499.940 20.011
58 1574.670 56.826
59 1582.600 77.032
60 1649.550 16.601
61 1697.070 8.543
62 3023.610 4.188
63 3050.920 6.239
64 3089.910 0.346
65 3117.220 8.733
66 3141.260 3.570
67 3212.620 7.861
68 3232.110 8.544
69 3791.820 16.405
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CGRDQPSXLSCHAF-SSDOTTSWSA-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.