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#C[C](N(=O)=O)/C=C(/N(=O)=O)\C(=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 75901
Use id=% instead of esmiles to print other entries.
mformula = C7H4N3O7
iupac = O=N(=O)C#C[C](N(=O)=O)/C=C(/N(=O)=O)\C(=O)C anion
PubChem =
PubChem LCSS =
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 = 75901
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-868727-2022-8-3-19:3:51 (download)
lumo-restricted.cube-868727-2022-8-3-19:3:51 (download)
mo_orbital_nwchemarrows-2025-5-13-19-56-189729.out-348536-2025-5-13-13:42:55 (download)
image_resset: api/image_reset/75901
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 15155.900000 seconds (0 days 4 hours 12 minutes 35 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 75901
iupac = O=N(=O)C#C[C](N(=O)=O)/C=C(/N(=O)=O)\C(=O)C anion
mformula = C7H4N3O7
inchi = InChI=1S/C7H4N3O7/c1-5(11)7(10(16)17)4-6(9(14)15)2-3-8(12)13/h4H,1H3
inchikey = IJZNLDSRBOSVCB-UHFFFAOYSA-N
esmiles = O=N(=O)C#C[C](N(=O)=O)/C=C(/N(=O)=O)\C(=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -960.004060 Hartrees
enthalpy correct.= 0.138258 Hartrees
entropy = 128.788 cal/mol-K
solvation energy = -46.065 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.895 kcal/mol
Honig cavity dispersion = 10.173 kcal/mol
ASA solvent accesible surface area = 406.927 Angstrom2
ASA solvent accesible volume = 392.787 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 21
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.23868
2 Stretch N2 O3 1.23506
3 Stretch N2 C4 1.44371
4 Stretch C4 C5 1.38202
5 Stretch C4 C9 1.40642
6 Stretch C5 C6 1.21345
7 Stretch C6 N16 1.36098
8 Stretch C7 C8 1.51085
9 Stretch C7 C14 1.50944
10 Stretch C7 O15 1.21146
11 Stretch C8 C9 1.36450
12 Stretch C8 N11 1.42556
13 Stretch C9 H10 1.08114
14 Stretch N11 O12 1.23688
15 Stretch N11 O13 1.24660
16 Stretch C14 H19 1.09365
17 Stretch C14 H20 1.08660
18 Stretch C14 H21 1.08774
19 Stretch N16 O17 1.24412
20 Stretch N16 O18 1.24065
21 Bend O1 N2 O3 123.24887
22 Bend O1 N2 C4 118.73153
23 Bend O3 N2 C4 118.01957
24 Bend N2 C4 C5 116.51713
25 Bend N2 C4 C9 117.29410
26 Bend C5 C4 C9 125.99443
27 Bend C4 C5 C6 177.16854
28 Bend C5 C6 N16 173.20429
29 Bend C8 C7 C14 118.53266
30 Bend C8 C7 O15 119.58260
31 Bend C14 C7 O15 121.77306
32 Bend C7 C8 C9 127.08256
33 Bend C7 C8 N11 114.52111
34 Bend C9 C8 N11 118.12812
35 Bend C4 C9 C8 128.80775
36 Bend C4 C9 H10 115.13353
37 Bend C8 C9 H10 116.04784
38 Bend C8 N11 O12 120.93213
39 Bend C8 N11 O13 116.29001
40 Bend O12 N11 O13 122.77600
41 Bend C7 C14 H19 107.18233
42 Bend C7 C14 H20 112.36250
43 Bend C7 C14 H21 109.58397
44 Bend H19 C14 H20 109.23033
45 Bend H19 C14 H21 107.87901
46 Bend H20 C14 H21 110.44995
47 Bend C6 N16 O17 117.65564
48 Bend C6 N16 O18 118.23034
49 Bend O17 N16 O18 124.11369
50 Dihedral O1 N2 C4 C5 179.06536
51 Dihedral O1 N2 C4 C9 3.82395
52 Dihedral N2 C4 C5 C6 -141.24120
53 Dihedral N2 C4 C9 C8 -172.05522
54 Dihedral N2 C4 C9 H10 9.20498
55 Dihedral O3 N2 C4 C5 -0.99183
56 Dihedral O3 N2 C4 C9 -176.23324
57 Dihedral C4 C5 C6 N16 45.45184
58 Dihedral C4 C9 C8 C7 11.58003
59 Dihedral C4 C9 C8 N11 -174.72410
60 Dihedral C5 C4 C9 C8 13.20894
61 Dihedral C5 C4 C9 H10 -165.53087
62 Dihedral C5 C6 N16 O17 -77.53223
63 Dihedral C5 C6 N16 O18 102.26489
64 Dihedral C6 C5 C4 C9 33.53086
65 Dihedral C7 C8 C9 H10 -169.68984
66 Dihedral C7 C8 N11 O12 -177.72733
67 Dihedral C7 C8 N11 O13 2.75543
68 Dihedral C8 C7 C14 H19 91.15903
69 Dihedral C8 C7 C14 H20 -28.84100
70 Dihedral C8 C7 C14 H21 -152.02734
71 Dihedral C9 C8 C7 C14 -117.09667
72 Dihedral C9 C8 C7 O15 59.13007
73 Dihedral C9 C8 N11 O12 7.79787
74 Dihedral C9 C8 N11 O13 -171.71937
75 Dihedral H10 C9 C8 N11 4.00603
76 Dihedral N11 C8 C7 C14 69.01331
77 Dihedral N11 C8 C7 O15 -114.75996
78 Dihedral O15 C7 C14 H19 -84.98100
79 Dihedral O15 C7 C14 H20 155.01897
80 Dihedral O15 C7 C14 H21 31.83262
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 75901
iupac = O=N(=O)C#C[C](N(=O)=O)/C=C(/N(=O)=O)\C(=O)C anion
mformula = C7H4N3O7
InChI = InChI=1S/C7H4N3O7/c1-5(11)7(10(16)17)4-6(9(14)15)2-3-8(12)13/h4H,1H3
smiles = O=N(=O)C#C[C](N(=O)=O)/C=C(/N(=O)=O)\C(=O)C
esmiles = O=N(=O)C#C[C](N(=O)=O)/C=C(/N(=O)=O)\C(=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 68.03 eV
---- ----
--- -- ---
--- -- ---
--- -- ---
--- -- ---
--- -- ---
-- -- -- -
6 - - - -
7 - - - -
6 - - - -
7 - - - -
7 - - - -
6 - - - -
6 - - - -
6 - - - -
10 - - - -
11 - - - -
13 - - - -
- - - - --
9 - - - -
8 - - - -
7 - - - -
8 - - - -
9 - - - -
9 - - - -
7 - - - -
16 - - - -
15 - - - -
16 - - - -
18 - - - -
11 - - - -
-- -- -- -
--- -- --- LUMO= -3.56 eV
HOMO= -6.61 eV ++++ ++++
11 + + + +
+++ ++ +++
+ + + + ++
9 + + + +
++++ ++++
++++++++++
++++ ++++
+++ ++ +++
++ ++ ++ +
-34.07 eV +++ ++ +++
spin eig occ ---------------------------- restricted -34.07 2.00 restricted -33.78 2.00 restricted -33.71 2.00 restricted -29.45 2.00 restricted -29.27 2.00 restricted -29.04 2.00 restricted -28.95 2.00 restricted -24.35 2.00 restricted -23.47 2.00 restricted -22.99 2.00 restricted -20.72 2.00 restricted -20.58 2.00 restricted -20.01 2.00 restricted -17.56 2.00 restricted -17.45 2.00 restricted -16.20 2.00 restricted -15.93 2.00 restricted -15.87 2.00 restricted -15.33 2.00 restricted -15.10 2.00 restricted -14.97 2.00 restricted -14.93 2.00 restricted -14.91 2.00 restricted -14.48 2.00 restricted -14.21 2.00 restricted -13.65 2.00 restricted -12.71 2.00 restricted -12.51 2.00 restricted -12.22 2.00 restricted -11.04 2.00 restricted -10.58 2.00 restricted -10.37 2.00 restricted -9.86 2.00 restricted -9.58 2.00 restricted -9.38 2.00 restricted -9.34 2.00 restricted -9.24 2.00 restricted -9.19 2.00 restricted -9.11 2.00 restricted -8.78 2.00 restricted -8.73 2.00 restricted -8.57 2.00 restricted -8.16 2.00 restricted -7.83 2.00 restricted -6.61 2.00 restricted -3.56 0.00 restricted -3.16 0.00 restricted -1.90 0.00 restricted -1.28 0.00 restricted -0.42 0.00 restricted -0.13 0.00 restricted 0.29 0.00 restricted 0.40 0.00 restricted 0.53 0.00 restricted 0.88 0.00 restricted 1.11 0.00 restricted 1.19 0.00 restricted 1.46 0.00 restricted 1.56 0.00 restricted 1.75 0.00 restricted 2.03 0.00 restricted 2.16 0.00 restricted 2.25 0.00 restricted 2.41 0.00 restricted 2.54 0.00 restricted 2.67 0.00 restricted 2.84 0.00 restricted 2.98 0.00 restricted 3.21 0.00 restricted 3.27 0.00 restricted 3.34 0.00 restricted 3.46 0.00 restricted 3.61 0.00 restricted 3.96 0.00 restricted 3.98 0.00 restricted 4.05 0.00 restricted 4.15 0.00 restricted 4.20 0.00 restricted 4.37 0.00 restricted 4.39 0.00 restricted 4.45 0.00 restricted 4.68 0.00 restricted 4.76 0.00 restricted 4.87 0.00 restricted 5.00 0.00 restricted 5.06 0.00 restricted 5.25 0.00 restricted 5.39 0.00 restricted 5.52 0.00 restricted 5.65 0.00 restricted 5.76 0.00 restricted 5.80 0.00 restricted 5.97 0.00 restricted 6.03 0.00 restricted 6.10 0.00 restricted 6.25 0.00 restricted 6.48 0.00 restricted 6.76 0.00 restricted 6.81 0.00 restricted 6.92 0.00 restricted 7.06 0.00 restricted 7.25 0.00 restricted 7.38 0.00 restricted 7.49 0.00 restricted 7.61 0.00 restricted 7.67 0.00 restricted 7.90 0.00 restricted 7.99 0.00 restricted 8.07 0.00 restricted 8.16 0.00 restricted 8.43 0.00 restricted 8.51 0.00 restricted 8.70 0.00 restricted 8.78 0.00 restricted 8.84 0.00 restricted 8.93 0.00 restricted 9.04 0.00 restricted 9.07 0.00 restricted 9.29 0.00 restricted 9.40 0.00 restricted 9.46 0.00 restricted 9.71 0.00 restricted 9.81 0.00 restricted 9.96 0.00 restricted 10.07 0.00 restricted 10.28 0.00 restricted 10.42 0.00 restricted 10.70 0.00 restricted 11.08 0.00 restricted 11.35 0.00 restricted 11.45 0.00 restricted 11.57 0.00 restricted 11.88 0.00 restricted 12.61 0.00 restricted 12.80 0.00 restricted 12.95 0.00 restricted 13.37 0.00 restricted 13.47 0.00 restricted 13.74 0.00 restricted 13.87 0.00 restricted 14.12 0.00 restricted 14.36 0.00 restricted 14.69 0.00 restricted 14.86 0.00 restricted 15.17 0.00 restricted 15.52 0.00 restricted 15.76 0.00 restricted 15.87 0.00 restricted 16.14 0.00 restricted 16.35 0.00 restricted 16.36 0.00 restricted 16.60 0.00 restricted 16.85 0.00 restricted 17.16 0.00 restricted 17.45 0.00 restricted 17.59 0.00 restricted 17.75 0.00 restricted 18.10 0.00 restricted 18.41 0.00 restricted 18.69 0.00 restricted 19.00 0.00 restricted 19.23 0.00 restricted 19.47 0.00 restricted 19.68 0.00 restricted 20.14 0.00 restricted 20.66 0.00 restricted 20.84 0.00 restricted 21.13 0.00 restricted 21.42 0.00 restricted 22.22 0.00 restricted 22.35 0.00 restricted 22.43 0.00 restricted 22.64 0.00 restricted 22.70 0.00 restricted 23.15 0.00 restricted 23.19 0.00 restricted 23.51 0.00 restricted 23.61 0.00 restricted 23.77 0.00 restricted 23.95 0.00 restricted 24.19 0.00 restricted 24.49 0.00 restricted 24.77 0.00 restricted 25.03 0.00 restricted 25.24 0.00 restricted 25.80 0.00 restricted 26.50 0.00 restricted 26.60 0.00 restricted 26.77 0.00 restricted 27.13 0.00 restricted 27.76 0.00 restricted 27.93 0.00 restricted 28.08 0.00 restricted 28.24 0.00 restricted 28.35 0.00 restricted 28.54 0.00 restricted 28.62 0.00 restricted 28.81 0.00 restricted 29.00 0.00 restricted 29.02 0.00 restricted 29.14 0.00 restricted 29.44 0.00 restricted 29.47 0.00 restricted 29.73 0.00 restricted 29.81 0.00 restricted 30.05 0.00 restricted 30.13 0.00 restricted 30.35 0.00 restricted 30.54 0.00 restricted 30.68 0.00 restricted 30.93 0.00 restricted 31.08 0.00 restricted 31.32 0.00 restricted 31.54 0.00 restricted 31.67 0.00 restricted 31.84 0.00 restricted 31.93 0.00 restricted 32.09 0.00 restricted 32.48 0.00 restricted 32.71 0.00 restricted 32.76 0.00 restricted 33.30 0.00 restricted 33.52 0.00 restricted 33.58 0.00 restricted 33.77 0.00 restricted 34.10 0.00 restricted 34.27 0.00 restricted 34.69 0.00 restricted 34.95 0.00 restricted 35.51 0.00 restricted 36.22 0.00 restricted 36.33 0.00 restricted 36.69 0.00 restricted 36.88 0.00 restricted 37.35 0.00 restricted 37.74 0.00 restricted 37.87 0.00 restricted 38.58 0.00 restricted 38.66 0.00 restricted 39.10 0.00 restricted 39.38 0.00 restricted 39.80 0.00 restricted 39.95 0.00 restricted 40.65 0.00 restricted 40.74 0.00 restricted 40.84 0.00 restricted 41.07 0.00 restricted 41.18 0.00 restricted 41.76 0.00 restricted 42.57 0.00 restricted 42.62 0.00 restricted 43.22 0.00 restricted 43.60 0.00 restricted 43.74 0.00 restricted 43.89 0.00 restricted 44.06 0.00 restricted 44.21 0.00 restricted 44.83 0.00 restricted 45.03 0.00 restricted 45.29 0.00 restricted 45.54 0.00 restricted 46.10 0.00 restricted 46.28 0.00 restricted 46.50 0.00 restricted 46.98 0.00 restricted 47.15 0.00 restricted 47.48 0.00 restricted 47.79 0.00 restricted 47.83 0.00 restricted 48.29 0.00 restricted 48.62 0.00 restricted 49.02 0.00 restricted 49.10 0.00 restricted 49.41 0.00 restricted 49.70 0.00 restricted 50.51 0.00 restricted 50.80 0.00 restricted 51.66 0.00 restricted 52.14 0.00 restricted 52.75 0.00 restricted 53.63 0.00 restricted 53.70 0.00 restricted 55.86 0.00 restricted 56.30 0.00 restricted 56.31 0.00 restricted 56.82 0.00 restricted 57.48 0.00 restricted 57.76 0.00 restricted 59.07 0.00 restricted 59.52 0.00 restricted 59.69 0.00 restricted 61.04 0.00 restricted 61.86 0.00 restricted 62.51 0.00 restricted 66.26 0.00 restricted 66.64 0.00 restricted 67.07 0.00 restricted 68.03 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 63 Total number of negative frequencies = 1 - w_negative = -43.7 cm-1 Number of lowest frequencies = 18 (frequency threshold = 500 ) Exact dos norm = 57.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 56.00 18.00 57.00 50.00 55.41 17.41 57.00 100.00 54.11 16.11 57.00 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 = 76.496 kcal/mol ( 0.121904) vibrational contribution to enthalpy correction = 84.389 kcal/mol ( 0.134483) vibrational contribution to Entropy = 53.219 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 = 0.134487 kcal/mol ( 84.392 kcal/mol)
- model vibrational DOS enthalpy correction = 0.135530 kcal/mol ( 85.046 kcal/mol)
- vibrational DOS Entropy = 0.000085 ( 53.436 cal/mol-k)
- model vibrational DOS Entropy = 0.000089 ( 56.112 cal/mol-k)
- original gas Energy = -960.004060 (-602411.638 kcal/mol)
- original gas Enthalpy = -959.865802 (-602324.880 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -959.865798 (-602324.877 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -959.864755 (-602324.223 kcal/mol, delta= 0.657)
- original gas Entropy = 0.000205 ( 128.788 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000206 ( 129.005 cal/mol-k,delta= 0.217)
- model DOS gas Entropy = 0.000210 ( 131.681 cal/mol-k,delta= 2.893)
- original gas Free Energy = -959.926993 (-602363.278 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -959.927092 (-602363.340 kcal/mol, delta= -0.062)
- model DOS gas Free Energy = -959.927321 (-602363.483 kcal/mol, delta= -0.205)
- original sol Free Energy = -960.000403 (-602409.343 kcal/mol)
- unadjusted DOS sol Free Energy = -960.000502 (-602409.405 kcal/mol)
- model DOS sol Free Energy = -960.000730 (-602409.549 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.134104 kcal/mol ( 84.151 kcal/mol)
- model vibrational DOS enthalpy correction = 0.135785 kcal/mol ( 85.206 kcal/mol)
- vibrational DOS Entropy = 0.000087 ( 54.517 cal/mol-k)
- model vibrational DOS Entropy = 0.000094 ( 59.016 cal/mol-k)
- original gas Energy = -960.004060 (-602411.638 kcal/mol)
- original gas Enthalpy = -959.865802 (-602324.880 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -959.866181 (-602325.117 kcal/mol, delta= -0.238)
- model DOS gas Enthalpy = -959.864500 (-602324.062 kcal/mol, delta= 0.817)
- original gas Entropy = 0.000205 ( 128.788 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000207 ( 130.085 cal/mol-k,delta= 1.297)
- model DOS gas Entropy = 0.000214 ( 134.585 cal/mol-k,delta= 5.797)
- original gas Free Energy = -959.926993 (-602363.278 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -959.927988 (-602363.902 kcal/mol, delta= -0.624)
- model DOS gas Free Energy = -959.928445 (-602364.189 kcal/mol, delta= -0.911)
- original sol Free Energy = -960.000403 (-602409.343 kcal/mol)
- unadjusted DOS sol Free Energy = -960.001398 (-602409.968 kcal/mol)
- model DOS sol Free Energy = -960.001855 (-602410.254 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.133197 kcal/mol ( 83.583 kcal/mol)
- model vibrational DOS enthalpy correction = 0.136307 kcal/mol ( 85.534 kcal/mol)
- vibrational DOS Entropy = 0.000079 ( 49.291 cal/mol-k)
- model vibrational DOS Entropy = 0.000091 ( 57.100 cal/mol-k)
- original gas Energy = -960.004060 (-602411.638 kcal/mol)
- original gas Enthalpy = -959.865802 (-602324.880 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -959.867087 (-602325.686 kcal/mol, delta= -0.807)
- model DOS gas Enthalpy = -959.863977 (-602323.735 kcal/mol, delta= 1.145)
- original gas Entropy = 0.000205 ( 128.788 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000199 ( 124.860 cal/mol-k,delta= -3.928)
- model DOS gas Entropy = 0.000211 ( 132.669 cal/mol-k,delta= 3.881)
- original gas Free Energy = -959.926993 (-602363.278 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -959.926412 (-602362.913 kcal/mol, delta= 0.364)
- model DOS gas Free Energy = -959.927013 (-602363.290 kcal/mol, delta= -0.012)
- original sol Free Energy = -960.000403 (-602409.343 kcal/mol)
- unadjusted DOS sol Free Energy = -959.999822 (-602408.979 kcal/mol)
- model DOS sol Free Energy = -960.000423 (-602409.355 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -43.660 0.165
2 -0.000 0.073
3 -0.000 0.208
4 -0.000 0.126
5 -0.000 0.344
6 -0.000 0.214
7 0.000 0.096
8 38.540 0.083
9 51.840 0.080
10 74.170 0.097
11 78.000 0.098
12 89.700 0.482
13 93.120 0.016
14 109.500 0.155
15 118.610 0.132
16 142.690 0.149
17 177.130 0.029
18 183.760 0.102
19 223.020 0.351
20 245.090 0.330
21 317.550 0.039
22 354.340 0.682
23 403.430 0.361
24 420.310 0.307
25 444.790 0.021
26 512.470 0.057
27 538.070 0.078
28 566.290 0.855
29 614.250 1.898
30 630.550 0.995
31 640.590 2.009
32 718.370 1.281
33 745.100 1.595
34 754.180 0.702
35 767.800 1.808
36 782.070 0.235
37 811.330 0.779
38 851.190 0.553
39 959.080 14.769
40 987.060 2.163
41 1001.940 2.897
42 1029.610 3.225
43 1092.080 7.075
44 1149.110 12.365
45 1189.020 5.869
46 1265.360 213.501
47 1291.390 87.557
48 1353.840 6.969
49 1378.040 3.053
50 1395.540 6.893
51 1451.530 19.013
52 1470.960 21.310
53 1477.080 21.025
54 1487.090 1.756
55 1494.600 14.499
56 1537.390 15.568
57 1599.130 35.849
58 1755.050 14.223
59 2226.870 96.124
60 3022.760 0.702
61 3099.300 1.013
62 3136.940 1.095
63 3186.640 3.899
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = IJZNLDSRBOSVCB-UHFFFAOYSA-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
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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
...
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printeig: :printeig
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printjobinfo: :printjobinfo
printnwout: :printnwout
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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.