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=C(C)[C](C=C([C@H]1O)N(=O)=O)N(=O)=O)[O] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 60789
Use id=% instead of esmiles to print other entries.
mformula = C7H7N3O7
iupac = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)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 = 60789
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-384917-2021-4-30-20:37:2 (download)
lumo-restricted.cube-384917-2021-4-30-20:37:2 (download)
cosmo.xyz-384917-2021-4-30-20:37:2 (download)
mo_orbital_nwchemarrows.out-61595-2021-7-19-16:37:43 (download)
image_resset: api/image_reset/60789
Calculation performed by Eric Bylaska - arrow2.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 122161.400000 seconds (1 days 9 hours 56 minutes 1 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60789
iupac = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)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/h2,7,11,16H,1H3/t7-/m1/s1
inchikey = WOWSQRYNGJPFMG-SSDOTTSWSA-N
esmiles = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)N(=O)=O)[O] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -960.738972 Hartrees
enthalpy correct.= 0.180366 Hartrees
entropy = 118.986 cal/mol-K
solvation energy = -18.412 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.768 kcal/mol
Honig cavity dispersion = 9.540 kcal/mol
ASA solvent accesible surface area = 381.604 Angstrom2
ASA solvent accesible volume = 363.830 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 1.21821
2 Stretch N2 O3 1.21690
3 Stretch N2 C4 1.45391
4 Stretch C4 C5 1.42103
5 Stretch C4 C10 1.37778
6 Stretch C5 C6 1.33850
7 Stretch C5 H19 1.08121
8 Stretch C6 C7 1.48279
9 Stretch C6 N16 1.43679
10 Stretch C7 H8 1.09801
11 Stretch C7 C9 1.50550
12 Stretch C7 O15 1.44090
13 Stretch C9 C10 1.43025
14 Stretch C9 N12 1.34728
15 Stretch C10 C11 1.49382
16 Stretch C11 H20 1.08783
17 Stretch C11 H21 1.09135
18 Stretch C11 H22 1.08437
19 Stretch N12 O13 1.20822
20 Stretch N12 O14 1.36150
21 Stretch O14 H23 0.99472
22 Stretch O15 H24 0.96843
23 Stretch N16 O17 1.21080
24 Stretch N16 O18 1.23307
25 Bend O1 N2 O3 124.79121
26 Bend O1 N2 C4 116.69369
27 Bend O3 N2 C4 118.49122
28 Bend N2 C4 C5 114.59269
29 Bend N2 C4 C10 122.18203
30 Bend C5 C4 C10 123.20439
31 Bend C4 C5 C6 120.86526
32 Bend C4 C5 H19 119.17540
33 Bend C6 C5 H19 119.95911
34 Bend C5 C6 C7 123.94173
35 Bend C5 C6 N16 120.06026
36 Bend C7 C6 N16 115.99279
37 Bend C6 C7 H8 109.11492
38 Bend C6 C7 C9 110.96536
39 Bend C6 C7 O15 112.56214
40 Bend H8 C7 C9 108.89046
41 Bend H8 C7 O15 107.11337
42 Bend C9 C7 O15 108.06378
43 Bend C7 C9 C10 124.75996
44 Bend C7 C9 N12 114.73802
45 Bend C10 C9 N12 120.50131
46 Bend C4 C10 C9 115.98212
47 Bend C4 C10 C11 122.94801
48 Bend C9 C10 C11 120.85291
49 Bend C10 C11 H20 110.31365
50 Bend C10 C11 H21 110.78767
51 Bend C10 C11 H22 110.92408
52 Bend H20 C11 H21 106.76429
53 Bend H20 C11 H22 110.24314
54 Bend H21 C11 H22 107.69303
55 Bend C9 N12 O13 128.10488
56 Bend C9 N12 O14 116.94409
57 Bend O13 N12 O14 114.91780
58 Bend N12 O14 H23 105.73338
59 Bend C7 O15 H24 105.14758
60 Bend C6 N16 O17 119.72620
61 Bend C6 N16 O18 115.89505
62 Bend O17 N16 O18 124.37845
63 Dihedral O1 N2 C4 C5 -27.09131
64 Dihedral O1 N2 C4 C10 151.29565
65 Dihedral N2 C4 C5 C6 178.68203
66 Dihedral N2 C4 C5 H19 -1.49321
67 Dihedral N2 C4 C10 C9 178.48356
68 Dihedral N2 C4 C10 C11 -6.83458
69 Dihedral O3 N2 C4 C5 151.21679
70 Dihedral O3 N2 C4 C10 -30.39625
71 Dihedral C4 C5 C6 C7 -0.10961
72 Dihedral C4 C5 C6 N16 179.02447
73 Dihedral C4 C10 C9 C7 6.35871
74 Dihedral C4 C10 C9 N12 -173.31790
75 Dihedral C4 C10 C11 H20 -142.40562
76 Dihedral C4 C10 C11 H21 99.59206
77 Dihedral C4 C10 C11 H22 -19.95743
78 Dihedral C5 C4 C10 C9 -3.26942
79 Dihedral C5 C4 C10 C11 171.41245
80 Dihedral C5 C6 C7 H8 122.63314
81 Dihedral C5 C6 C7 C9 2.65021
82 Dihedral C5 C6 C7 O15 -118.60032
83 Dihedral C5 C6 N16 O17 -4.87324
84 Dihedral C5 C6 N16 O18 174.93548
85 Dihedral C6 C5 C4 C10 0.31365
86 Dihedral C6 C7 C9 C10 -5.92456
87 Dihedral C6 C7 C9 N12 173.76864
88 Dihedral C6 C7 O15 H24 -61.97863
89 Dihedral C7 C6 C5 H19 -179.93301
90 Dihedral C7 C6 N16 O17 174.32756
91 Dihedral C7 C6 N16 O18 -5.86373
92 Dihedral C7 C9 C10 C11 -168.44319
93 Dihedral C7 C9 N12 O13 -167.07173
94 Dihedral C7 C9 N12 O14 10.70947
95 Dihedral H8 C7 C6 N16 -56.53308
96 Dihedral H8 C7 C9 C10 -126.04111
97 Dihedral H8 C7 C9 N12 53.65210
98 Dihedral H8 C7 O15 H24 57.95242
99 Dihedral C9 C7 C6 N16 -176.51601
100 Dihedral C9 C7 O15 H24 175.12947
101 Dihedral C9 C10 C11 H20 32.02492
102 Dihedral C9 C10 C11 H21 -85.97740
103 Dihedral C9 C10 C11 H22 154.47312
104 Dihedral C9 N12 O14 H23 26.42309
105 Dihedral C10 C4 C5 H19 -179.86158
106 Dihedral C10 C9 C7 O15 117.93508
107 Dihedral C10 C9 N12 O13 12.63574
108 Dihedral C10 C9 N12 O14 -169.58306
109 Dihedral C11 C10 C9 N12 11.88021
110 Dihedral N12 C9 C7 O15 -62.37172
111 Dihedral O13 N12 O14 H23 -155.50194
112 Dihedral O15 C7 C6 N16 62.23346
113 Dihedral N16 C6 C5 H19 -0.79893
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60789
iupac = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)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/h2,7,11,16H,1H3/t7-/m1/s1
smiles = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)N(=O)=O)[O]
esmiles = ON(C1=C(C)[C](C=C([C@H]1O)N(=O)=O)N(=O)=O)[O] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.11 eV
----------
- - - - --
--- -- ---
-- -- -- -
-- -- -- -
-- -- -- -
- - - - --
-- -- -- -
- - - - --
- - - - --
6 - - - -
9 - - - -
9 - - - -
7 - - - -
10 - - - -
11 - - - -
14 - - - -
11 - - - -
6 - - - -
9 - - - -
7 - - - -
8 - - - -
9 - - - -
9 - - - -
11 - - - -
10 - - - -
12 - - - -
18 - - - -
16 - - - -
20 - - - -
13 - - - -
7 - - - -
---- ----
---------- LUMO= -3.61 eV
HOMO= -6.95 eV ++++++++++
++++ ++++
9 + + + +
6 + + + +
+ + + + ++
8 + + + +
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-35.31 eV +++ ++ +++
spin eig occ ---------------------------- restricted -35.31 2.00 restricted -35.26 2.00 restricted -34.94 2.00 restricted -30.67 2.00 restricted -30.44 2.00 restricted -30.40 2.00 restricted -29.65 2.00 restricted -26.04 2.00 restricted -24.73 2.00 restricted -24.03 2.00 restricted -22.05 2.00 restricted -21.15 2.00 restricted -20.52 2.00 restricted -19.30 2.00 restricted -19.04 2.00 restricted -17.50 2.00 restricted -16.96 2.00 restricted -16.28 2.00 restricted -16.04 2.00 restricted -16.02 2.00 restricted -15.87 2.00 restricted -15.61 2.00 restricted -15.55 2.00 restricted -15.42 2.00 restricted -15.20 2.00 restricted -14.80 2.00 restricted -14.28 2.00 restricted -14.13 2.00 restricted -12.91 2.00 restricted -12.53 2.00 restricted -12.36 2.00 restricted -11.94 2.00 restricted -11.53 2.00 restricted -11.30 2.00 restricted -10.46 2.00 restricted -10.41 2.00 restricted -9.90 2.00 restricted -9.72 2.00 restricted -9.70 2.00 restricted -9.54 2.00 restricted -9.44 2.00 restricted -9.28 2.00 restricted -9.26 2.00 restricted -9.13 2.00 restricted -8.69 2.00 restricted -6.95 2.00 restricted -3.61 0.00 restricted -2.90 0.00 restricted -1.60 0.00 restricted -0.05 0.00 restricted 0.03 0.00 restricted 0.42 0.00 restricted 0.50 0.00 restricted 0.75 0.00 restricted 1.13 0.00 restricted 1.20 0.00 restricted 1.31 0.00 restricted 1.39 0.00 restricted 1.55 0.00 restricted 2.03 0.00 restricted 2.12 0.00 restricted 2.30 0.00 restricted 2.35 0.00 restricted 2.50 0.00 restricted 2.61 0.00 restricted 2.82 0.00 restricted 2.94 0.00 restricted 3.03 0.00 restricted 3.18 0.00 restricted 3.38 0.00 restricted 3.48 0.00 restricted 3.51 0.00 restricted 3.71 0.00 restricted 3.76 0.00 restricted 3.91 0.00 restricted 4.13 0.00 restricted 4.18 0.00 restricted 4.36 0.00 restricted 4.43 0.00 restricted 4.50 0.00 restricted 4.51 0.00 restricted 4.66 0.00 restricted 4.82 0.00 restricted 4.91 0.00 restricted 5.02 0.00 restricted 5.15 0.00 restricted 5.24 0.00 restricted 5.40 0.00 restricted 5.42 0.00 restricted 5.60 0.00 restricted 5.75 0.00 restricted 5.90 0.00 restricted 6.00 0.00 restricted 6.13 0.00 restricted 6.18 0.00 restricted 6.32 0.00 restricted 6.46 0.00 restricted 6.53 0.00 restricted 6.75 0.00 restricted 6.95 0.00 restricted 6.99 0.00 restricted 7.01 0.00 restricted 7.28 0.00 restricted 7.34 0.00 restricted 7.49 0.00 restricted 7.58 0.00 restricted 7.89 0.00 restricted 7.98 0.00 restricted 8.02 0.00 restricted 8.14 0.00 restricted 8.22 0.00 restricted 8.28 0.00 restricted 8.46 0.00 restricted 8.74 0.00 restricted 8.82 0.00 restricted 8.98 0.00 restricted 9.05 0.00 restricted 9.16 0.00 restricted 9.27 0.00 restricted 9.29 0.00 restricted 9.37 0.00 restricted 9.52 0.00 restricted 9.60 0.00 restricted 9.68 0.00 restricted 9.80 0.00 restricted 10.03 0.00 restricted 10.23 0.00 restricted 10.29 0.00 restricted 10.41 0.00 restricted 10.59 0.00 restricted 10.77 0.00 restricted 10.90 0.00 restricted 10.97 0.00 restricted 11.38 0.00 restricted 11.53 0.00 restricted 11.74 0.00 restricted 12.00 0.00 restricted 12.33 0.00 restricted 12.67 0.00 restricted 12.82 0.00 restricted 12.87 0.00 restricted 12.98 0.00 restricted 13.15 0.00 restricted 13.29 0.00 restricted 13.77 0.00 restricted 13.82 0.00 restricted 14.09 0.00 restricted 14.34 0.00 restricted 14.44 0.00 restricted 14.63 0.00 restricted 14.99 0.00 restricted 15.05 0.00 restricted 15.22 0.00 restricted 15.31 0.00 restricted 15.41 0.00 restricted 15.85 0.00 restricted 15.96 0.00 restricted 16.07 0.00 restricted 16.40 0.00 restricted 16.75 0.00 restricted 16.99 0.00 restricted 17.26 0.00 restricted 17.43 0.00 restricted 17.53 0.00 restricted 17.82 0.00 restricted 18.11 0.00 restricted 18.35 0.00 restricted 18.56 0.00 restricted 18.70 0.00 restricted 18.97 0.00 restricted 19.03 0.00 restricted 19.36 0.00 restricted 19.69 0.00 restricted 19.83 0.00 restricted 20.18 0.00 restricted 20.37 0.00 restricted 20.43 0.00 restricted 20.55 0.00 restricted 20.90 0.00 restricted 20.98 0.00 restricted 21.44 0.00 restricted 21.55 0.00 restricted 22.19 0.00 restricted 22.96 0.00 restricted 23.16 0.00 restricted 23.30 0.00 restricted 23.62 0.00 restricted 23.76 0.00 restricted 23.91 0.00 restricted 24.33 0.00 restricted 24.39 0.00 restricted 24.53 0.00 restricted 24.81 0.00 restricted 25.36 0.00 restricted 25.67 0.00 restricted 25.85 0.00 restricted 26.31 0.00 restricted 26.32 0.00 restricted 26.66 0.00 restricted 26.88 0.00 restricted 27.14 0.00 restricted 27.45 0.00 restricted 27.56 0.00 restricted 28.21 0.00 restricted 28.56 0.00 restricted 28.64 0.00 restricted 28.88 0.00 restricted 29.07 0.00 restricted 29.35 0.00 restricted 29.42 0.00 restricted 29.75 0.00 restricted 29.86 0.00 restricted 30.06 0.00 restricted 30.26 0.00 restricted 30.34 0.00 restricted 30.70 0.00 restricted 30.81 0.00 restricted 31.08 0.00 restricted 31.26 0.00 restricted 31.32 0.00 restricted 31.39 0.00 restricted 31.62 0.00 restricted 31.76 0.00 restricted 31.88 0.00 restricted 32.04 0.00 restricted 32.15 0.00 restricted 32.26 0.00 restricted 32.49 0.00 restricted 32.59 0.00 restricted 32.75 0.00 restricted 32.96 0.00 restricted 33.20 0.00 restricted 33.57 0.00 restricted 33.64 0.00 restricted 33.74 0.00 restricted 33.87 0.00 restricted 33.99 0.00 restricted 34.18 0.00 restricted 34.40 0.00 restricted 34.68 0.00 restricted 34.74 0.00 restricted 34.92 0.00 restricted 35.16 0.00 restricted 35.20 0.00 restricted 35.52 0.00 restricted 35.63 0.00 restricted 35.99 0.00 restricted 36.23 0.00 restricted 36.36 0.00 restricted 36.44 0.00 restricted 36.85 0.00 restricted 37.05 0.00 restricted 37.25 0.00 restricted 37.70 0.00 restricted 38.01 0.00 restricted 38.25 0.00 restricted 38.50 0.00 restricted 38.92 0.00 restricted 39.18 0.00 restricted 39.23 0.00 restricted 39.34 0.00 restricted 39.81 0.00 restricted 40.08 0.00 restricted 40.21 0.00 restricted 40.42 0.00 restricted 40.61 0.00 restricted 41.04 0.00 restricted 41.10 0.00 restricted 41.18 0.00 restricted 41.45 0.00 restricted 42.02 0.00 restricted 42.33 0.00 restricted 42.73 0.00 restricted 42.79 0.00 restricted 43.07 0.00 restricted 43.51 0.00 restricted 43.71 0.00 restricted 44.32 0.00 restricted 44.50 0.00 restricted 44.67 0.00 restricted 45.04 0.00 restricted 45.19 0.00 restricted 45.82 0.00 restricted 45.98 0.00 restricted 46.40 0.00 restricted 47.25 0.00 restricted 47.69 0.00 restricted 47.91 0.00 restricted 48.64 0.00 restricted 48.80 0.00 restricted 49.25 0.00 restricted 50.02 0.00 restricted 50.28 0.00 restricted 51.07 0.00 restricted 51.38 0.00 restricted 51.61 0.00 restricted 52.24 0.00 restricted 52.40 0.00 restricted 52.92 0.00 restricted 53.28 0.00 restricted 53.61 0.00 restricted 54.41 0.00 restricted 54.88 0.00 restricted 55.00 0.00 restricted 56.06 0.00 restricted 56.46 0.00 restricted 57.24 0.00 restricted 57.57 0.00 restricted 57.77 0.00 restricted 57.98 0.00 restricted 58.65 0.00 restricted 59.55 0.00 restricted 59.85 0.00 restricted 60.85 0.00 restricted 61.25 0.00 restricted 62.07 0.00 restricted 62.22 0.00 restricted 62.96 0.00 restricted 63.41 0.00 restricted 63.73 0.00 restricted 65.41 0.00 restricted 66.07 0.00 restricted 66.69 0.00 restricted 67.11 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 72 Total number of negative frequencies = 0 Number of lowest frequencies = 19 (frequency threshold = 500 ) Exact dos norm = 66.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 66.01 19.01 66.00 50.00 65.76 18.76 66.00 100.00 64.93 17.93 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 = 103.643 kcal/mol ( 0.165166) vibrational contribution to enthalpy correction = 110.813 kcal/mol ( 0.176591) vibrational contribution to Entropy = 43.763 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 = 0.176595 kcal/mol ( 110.815 kcal/mol)
- model vibrational DOS enthalpy correction = 0.176589 kcal/mol ( 110.812 kcal/mol)
- vibrational DOS Entropy = 0.000070 ( 43.864 cal/mol-k)
- model vibrational DOS Entropy = 0.000070 ( 43.854 cal/mol-k)
- original gas Energy = -960.738972 (-602872.802 kcal/mol)
- original gas Enthalpy = -960.558606 (-602759.621 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.558602 (-602759.618 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -960.558607 (-602759.622 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000190 ( 118.986 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000190 ( 119.087 cal/mol-k,delta= 0.101)
- model DOS gas Entropy = 0.000190 ( 119.077 cal/mol-k,delta= 0.091)
- original gas Free Energy = -960.615140 (-602795.096 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.615184 (-602795.124 kcal/mol, delta= -0.028)
- model DOS gas Free Energy = -960.615184 (-602795.124 kcal/mol, delta= -0.028)
- original sol Free Energy = -960.644481 (-602813.508 kcal/mol)
- unadjusted DOS sol Free Energy = -960.644525 (-602813.536 kcal/mol)
- model DOS sol Free Energy = -960.644526 (-602813.536 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.176503 kcal/mol ( 110.757 kcal/mol)
- model vibrational DOS enthalpy correction = 0.176766 kcal/mol ( 110.922 kcal/mol)
- vibrational DOS Entropy = 0.000072 ( 45.426 cal/mol-k)
- model vibrational DOS Entropy = 0.000073 ( 45.940 cal/mol-k)
- original gas Energy = -960.738972 (-602872.802 kcal/mol)
- original gas Enthalpy = -960.558606 (-602759.621 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.558694 (-602759.676 kcal/mol, delta= -0.055)
- model DOS gas Enthalpy = -960.558431 (-602759.511 kcal/mol, delta= 0.110)
- original gas Entropy = 0.000190 ( 118.986 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000192 ( 120.649 cal/mol-k,delta= 1.663)
- model DOS gas Entropy = 0.000193 ( 121.163 cal/mol-k,delta= 2.177)
- original gas Free Energy = -960.615140 (-602795.096 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.616018 (-602795.648 kcal/mol, delta= -0.551)
- model DOS gas Free Energy = -960.615999 (-602795.636 kcal/mol, delta= -0.539)
- original sol Free Energy = -960.644481 (-602813.508 kcal/mol)
- unadjusted DOS sol Free Energy = -960.645360 (-602814.060 kcal/mol)
- model DOS sol Free Energy = -960.645341 (-602814.048 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.176048 kcal/mol ( 110.472 kcal/mol)
- model vibrational DOS enthalpy correction = 0.177240 kcal/mol ( 111.220 kcal/mol)
- vibrational DOS Entropy = 0.000070 ( 43.923 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.208 cal/mol-k)
- original gas Energy = -960.738972 (-602872.802 kcal/mol)
- original gas Enthalpy = -960.558606 (-602759.621 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -960.559149 (-602759.962 kcal/mol, delta= -0.341)
- model DOS gas Enthalpy = -960.557956 (-602759.213 kcal/mol, delta= 0.408)
- original gas Entropy = 0.000190 ( 118.986 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000190 ( 119.146 cal/mol-k,delta= 0.160)
- model DOS gas Entropy = 0.000194 ( 121.431 cal/mol-k,delta= 2.445)
- original gas Free Energy = -960.615140 (-602795.096 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -960.615759 (-602795.485 kcal/mol, delta= -0.389)
- model DOS gas Free Energy = -960.615652 (-602795.418 kcal/mol, delta= -0.322)
- original sol Free Energy = -960.644481 (-602813.508 kcal/mol)
- unadjusted DOS sol Free Energy = -960.645101 (-602813.897 kcal/mol)
- model DOS sol Free Energy = -960.644993 (-602813.830 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 1.260
2 -0.000 0.171
3 -0.000 0.098
4 -0.000 0.017
5 0.000 0.084
6 0.000 0.053
7 61.170 0.432
8 68.100 0.109
9 98.770 0.095
10 116.780 0.900
11 130.790 1.072
12 140.140 0.431
13 167.900 0.386
14 216.260 1.258
15 223.470 0.096
16 235.880 0.484
17 285.800 0.492
18 329.220 0.578
19 348.550 0.096
20 351.530 0.382
21 374.520 0.295
22 384.100 0.958
23 424.940 0.295
24 461.690 1.711
25 494.580 0.246
26 505.070 0.680
27 601.850 0.857
28 628.520 2.973
29 643.810 4.376
30 679.890 0.482
31 699.390 4.117
32 718.590 4.956
33 744.210 0.596
34 783.080 3.837
35 799.880 0.922
36 811.910 5.716
37 827.060 2.175
38 857.940 10.879
39 913.630 1.016
40 948.630 3.894
41 977.140 4.752
42 1020.440 6.208
43 1035.920 6.082
44 1039.650 0.548
45 1083.650 23.123
46 1150.190 18.744
47 1158.610 28.415
48 1227.690 4.090
49 1240.820 23.355
50 1311.960 32.169
51 1349.840 37.245
52 1369.900 14.095
53 1403.770 42.808
54 1405.920 50.084
55 1410.900 51.145
56 1439.610 6.528
57 1454.520 14.858
58 1459.640 10.165
59 1486.310 0.596
60 1519.660 8.887
61 1569.950 35.907
62 1631.270 19.350
63 1652.250 40.015
64 1713.620 24.222
65 1737.390 56.294
66 3015.670 4.220
67 3090.740 7.843
68 3142.550 0.974
69 3191.860 0.812
70 3195.740 53.034
71 3242.400 9.460
72 3726.990 24.499
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = WOWSQRYNGJPFMG-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.