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=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 75972
Use id=% instead of esmiles to print other entries.
mformula = C7H5N3O6
iupac = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]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 = 75972
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-891597-2022-8-7-20:26:13 (download)
lumo-restricted.cube-891597-2022-8-7-20:26:13 (download)
mo_orbital_nwchemarrows-2025-7-10-18-49-190560.out-121284-2025-7-10-13:43:43 (download)
image_resset: api/image_reset/75972
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 21133.900000 seconds (0 days 5 hours 52 minutes 13 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 75972
iupac = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O
mformula = C7H5N3O6
inchi = InChI=1S/C7H5N3O6/c1-3-4(8-12)2-5(9(13)14)7(11)6(3)10(15)16/h2-3H,1H3/t3-/m0/s1
inchikey = IHFRCFBZKIIEQD-VKHMYHEASA-N
esmiles = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]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 = -885.248795 Hartrees
enthalpy correct.= 0.144465 Hartrees
entropy = 117.330 cal/mol-K
solvation energy = -17.873 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.757 kcal/mol
Honig cavity dispersion = 9.483 kcal/mol
ASA solvent accesible surface area = 379.305 Angstrom2
ASA solvent accesible volume = 362.560 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 1.22608
2 Stretch N2 C3 1.38386
3 Stretch C3 C4 1.38049
4 Stretch C3 C12 1.48624
5 Stretch C4 C5 1.38180
6 Stretch C4 H17 1.08170
7 Stretch C5 N6 1.46582
8 Stretch C5 C9 1.46065
9 Stretch N6 O7 1.21591
10 Stretch N6 O8 1.22223
11 Stretch C9 O10 1.22256
12 Stretch C9 C11 1.45226
13 Stretch C11 C12 1.45679
14 Stretch C11 N14 1.46123
15 Stretch C12 C13 1.56219
16 Stretch C12 H18 1.11109
17 Stretch C13 H19 1.08689
18 Stretch C13 H20 1.08681
19 Stretch C13 H21 1.08542
20 Stretch N14 O15 1.21821
21 Stretch N14 O16 1.21558
22 Bend O1 N2 C3 116.92609
23 Bend N2 C3 C4 117.21067
24 Bend N2 C3 C12 120.98038
25 Bend C4 C3 C12 121.73273
26 Bend C3 C4 C5 120.52977
27 Bend C3 C4 H17 119.15123
28 Bend C5 C4 H17 120.23098
29 Bend C4 C5 N6 117.71657
30 Bend C4 C5 C9 125.70020
31 Bend N6 C5 C9 116.54969
32 Bend C5 N6 O7 116.39598
33 Bend C5 N6 O8 116.60733
34 Bend O7 N6 O8 126.99254
35 Bend C5 C9 O10 125.86889
36 Bend C5 C9 C11 110.11530
37 Bend O10 C9 C11 123.95715
38 Bend C9 C11 C12 127.73228
39 Bend C9 C11 N14 114.51237
40 Bend C12 C11 N14 117.66797
41 Bend C3 C12 C11 112.96280
42 Bend C3 C12 C13 114.27439
43 Bend C3 C12 H18 102.38709
44 Bend C11 C12 C13 112.73596
45 Bend C11 C12 H18 108.42382
46 Bend C13 C12 H18 105.01178
47 Bend C12 C13 H19 110.14348
48 Bend C12 C13 H20 110.46033
49 Bend C12 C13 H21 108.22989
50 Bend H19 C13 H20 109.14750
51 Bend H19 C13 H21 110.23297
52 Bend H20 C13 H21 108.60658
53 Bend C11 N14 O15 115.50671
54 Bend C11 N14 O16 117.00030
55 Bend O15 N14 O16 127.49279
56 Dihedral O1 N2 C3 C4 159.87606
57 Dihedral O1 N2 C3 C12 -17.00279
58 Dihedral N2 C3 C4 C5 -171.88600
59 Dihedral N2 C3 C4 H17 4.71051
60 Dihedral N2 C3 C12 C11 172.91618
61 Dihedral N2 C3 C12 C13 -56.42597
62 Dihedral N2 C3 C12 H18 56.52598
63 Dihedral C3 C4 C5 N6 -178.92571
64 Dihedral C3 C4 C5 C9 3.26118
65 Dihedral C3 C12 C11 C9 -5.62706
66 Dihedral C3 C12 C11 N14 170.76650
67 Dihedral C3 C12 C13 H19 -69.53441
68 Dihedral C3 C12 C13 H20 169.81839
69 Dihedral C3 C12 C13 H21 51.03946
70 Dihedral C4 C3 C12 C11 -3.82006
71 Dihedral C4 C3 C12 C13 126.83779
72 Dihedral C4 C3 C12 H18 -120.21026
73 Dihedral C4 C5 N6 O7 119.94891
74 Dihedral C4 C5 N6 O8 -59.36326
75 Dihedral C4 C5 C9 O10 171.77227
76 Dihedral C4 C5 C9 C11 -10.93422
77 Dihedral C5 C4 C3 C12 4.96776
78 Dihedral C5 C9 C11 C12 12.21189
79 Dihedral C5 C9 C11 N14 -164.27779
80 Dihedral N6 C5 C4 H17 4.51460
81 Dihedral N6 C5 C9 O10 -6.06355
82 Dihedral N6 C5 C9 C11 171.22995
83 Dihedral O7 N6 C5 C9 -62.03629
84 Dihedral O8 N6 C5 C9 118.65154
85 Dihedral C9 C5 C4 H17 -173.29851
86 Dihedral C9 C11 C12 C13 -137.05351
87 Dihedral C9 C11 C12 H18 107.12275
88 Dihedral C9 C11 N14 O15 -101.08034
89 Dihedral C9 C11 N14 O16 79.07179
90 Dihedral O10 C9 C11 C12 -170.43225
91 Dihedral O10 C9 C11 N14 13.07807
92 Dihedral C11 C12 C13 H19 61.23452
93 Dihedral C11 C12 C13 H20 -59.41268
94 Dihedral C11 C12 C13 H21 -178.19162
95 Dihedral C12 C3 C4 H17 -178.43574
96 Dihedral C12 C11 N14 O15 82.05394
97 Dihedral C12 C11 N14 O16 -97.79392
98 Dihedral C13 C12 C11 N14 39.34005
99 Dihedral N14 C11 C12 H18 -76.48369
100 Dihedral H18 C12 C13 H19 179.08421
101 Dihedral H18 C12 C13 H20 58.43701
102 Dihedral H18 C12 C13 H21 -60.34192
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 75972
iupac = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O
mformula = C7H5N3O6
InChI = InChI=1S/C7H5N3O6/c1-3-4(8-12)2-5(9(13)14)7(11)6(3)10(15)16/h2-3H,1H3/t3-/m0/s1
smiles = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O
esmiles = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]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
---------- 67.51 eV
----------
---- ----
-- -- -- -
----------
--- -- ---
--- -- ---
-- -- -- -
-- -- -- -
- - - - --
8 - - - -
7 - - - -
8 - - - -
- - - - --
6 - - - -
7 - - - -
7 - - - -
11 - - - -
12 - - - -
7 - - - -
- - - - --
10 - - - -
6 - - - -
9 - - - -
8 - - - -
9 - - - -
7 - - - -
11 - - - -
17 - - - -
15 - - - -
17 - - - -
15 - - - -
8 - - - -
----------
--- -- ---
---------- LUMO= -5.25 eV
HOMO= -7.23 eV +++ ++ +++
8 + + + +
6 + + + +
++ ++ ++ +
7 + + + +
++++ ++++
++++ ++++
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
-35.28 eV ++++ ++++
spin eig occ ---------------------------- restricted -35.28 2.00 restricted -34.99 2.00 restricted -32.15 2.00 restricted -30.64 2.00 restricted -30.35 2.00 restricted -29.43 2.00 restricted -25.67 2.00 restricted -24.18 2.00 restricted -23.63 2.00 restricted -21.80 2.00 restricted -20.92 2.00 restricted -20.00 2.00 restricted -18.89 2.00 restricted -17.52 2.00 restricted -17.25 2.00 restricted -16.72 2.00 restricted -16.49 2.00 restricted -15.74 2.00 restricted -15.62 2.00 restricted -15.59 2.00 restricted -15.44 2.00 restricted -14.92 2.00 restricted -14.44 2.00 restricted -14.02 2.00 restricted -13.74 2.00 restricted -13.06 2.00 restricted -12.70 2.00 restricted -12.57 2.00 restricted -12.22 2.00 restricted -11.62 2.00 restricted -11.36 2.00 restricted -10.88 2.00 restricted -10.38 2.00 restricted -10.21 2.00 restricted -10.06 2.00 restricted -10.04 2.00 restricted -9.90 2.00 restricted -9.78 2.00 restricted -9.32 2.00 restricted -8.43 2.00 restricted -7.41 2.00 restricted -7.23 2.00 restricted -5.25 0.00 restricted -3.54 0.00 restricted -3.38 0.00 restricted -2.87 0.00 restricted -0.92 0.00 restricted -0.17 0.00 restricted 0.28 0.00 restricted 0.43 0.00 restricted 0.49 0.00 restricted 0.81 0.00 restricted 1.05 0.00 restricted 1.13 0.00 restricted 1.36 0.00 restricted 1.57 0.00 restricted 1.75 0.00 restricted 1.91 0.00 restricted 2.03 0.00 restricted 2.17 0.00 restricted 2.40 0.00 restricted 2.58 0.00 restricted 2.73 0.00 restricted 2.83 0.00 restricted 2.89 0.00 restricted 2.97 0.00 restricted 3.19 0.00 restricted 3.37 0.00 restricted 3.45 0.00 restricted 3.48 0.00 restricted 3.63 0.00 restricted 3.68 0.00 restricted 3.85 0.00 restricted 3.93 0.00 restricted 4.13 0.00 restricted 4.28 0.00 restricted 4.35 0.00 restricted 4.40 0.00 restricted 4.48 0.00 restricted 4.65 0.00 restricted 4.79 0.00 restricted 4.84 0.00 restricted 4.97 0.00 restricted 5.08 0.00 restricted 5.19 0.00 restricted 5.41 0.00 restricted 5.48 0.00 restricted 5.69 0.00 restricted 5.78 0.00 restricted 5.99 0.00 restricted 6.13 0.00 restricted 6.20 0.00 restricted 6.31 0.00 restricted 6.40 0.00 restricted 6.55 0.00 restricted 6.78 0.00 restricted 6.89 0.00 restricted 7.05 0.00 restricted 7.33 0.00 restricted 7.38 0.00 restricted 7.58 0.00 restricted 7.71 0.00 restricted 7.78 0.00 restricted 7.97 0.00 restricted 8.16 0.00 restricted 8.28 0.00 restricted 8.32 0.00 restricted 8.40 0.00 restricted 8.55 0.00 restricted 8.63 0.00 restricted 8.67 0.00 restricted 8.76 0.00 restricted 8.93 0.00 restricted 9.01 0.00 restricted 9.19 0.00 restricted 9.24 0.00 restricted 9.53 0.00 restricted 9.61 0.00 restricted 9.77 0.00 restricted 10.01 0.00 restricted 10.10 0.00 restricted 10.19 0.00 restricted 10.37 0.00 restricted 10.72 0.00 restricted 10.85 0.00 restricted 11.10 0.00 restricted 11.19 0.00 restricted 11.37 0.00 restricted 11.59 0.00 restricted 11.80 0.00 restricted 12.32 0.00 restricted 12.52 0.00 restricted 12.90 0.00 restricted 13.22 0.00 restricted 13.30 0.00 restricted 13.79 0.00 restricted 13.92 0.00 restricted 14.22 0.00 restricted 14.46 0.00 restricted 14.59 0.00 restricted 14.82 0.00 restricted 14.99 0.00 restricted 15.38 0.00 restricted 15.61 0.00 restricted 15.85 0.00 restricted 16.08 0.00 restricted 16.23 0.00 restricted 16.45 0.00 restricted 16.62 0.00 restricted 17.32 0.00 restricted 17.61 0.00 restricted 17.82 0.00 restricted 17.88 0.00 restricted 18.09 0.00 restricted 18.41 0.00 restricted 18.62 0.00 restricted 18.77 0.00 restricted 19.01 0.00 restricted 19.42 0.00 restricted 19.63 0.00 restricted 19.82 0.00 restricted 19.89 0.00 restricted 20.17 0.00 restricted 20.52 0.00 restricted 20.86 0.00 restricted 21.02 0.00 restricted 21.59 0.00 restricted 21.85 0.00 restricted 22.15 0.00 restricted 22.56 0.00 restricted 22.74 0.00 restricted 22.94 0.00 restricted 23.24 0.00 restricted 23.33 0.00 restricted 23.38 0.00 restricted 23.70 0.00 restricted 23.74 0.00 restricted 24.35 0.00 restricted 24.46 0.00 restricted 24.80 0.00 restricted 25.36 0.00 restricted 25.43 0.00 restricted 26.26 0.00 restricted 26.50 0.00 restricted 26.62 0.00 restricted 27.01 0.00 restricted 27.23 0.00 restricted 27.82 0.00 restricted 28.03 0.00 restricted 28.25 0.00 restricted 28.50 0.00 restricted 28.81 0.00 restricted 28.90 0.00 restricted 29.24 0.00 restricted 29.36 0.00 restricted 29.44 0.00 restricted 29.71 0.00 restricted 29.90 0.00 restricted 29.93 0.00 restricted 30.11 0.00 restricted 30.32 0.00 restricted 30.38 0.00 restricted 30.65 0.00 restricted 30.94 0.00 restricted 31.09 0.00 restricted 31.40 0.00 restricted 31.48 0.00 restricted 31.77 0.00 restricted 31.94 0.00 restricted 32.12 0.00 restricted 32.32 0.00 restricted 32.38 0.00 restricted 32.65 0.00 restricted 32.84 0.00 restricted 33.13 0.00 restricted 33.38 0.00 restricted 33.84 0.00 restricted 34.06 0.00 restricted 34.37 0.00 restricted 34.54 0.00 restricted 34.73 0.00 restricted 35.07 0.00 restricted 35.40 0.00 restricted 35.53 0.00 restricted 35.74 0.00 restricted 36.06 0.00 restricted 36.43 0.00 restricted 36.69 0.00 restricted 37.10 0.00 restricted 37.32 0.00 restricted 37.62 0.00 restricted 37.64 0.00 restricted 38.10 0.00 restricted 38.61 0.00 restricted 39.36 0.00 restricted 39.43 0.00 restricted 39.81 0.00 restricted 40.32 0.00 restricted 41.16 0.00 restricted 41.47 0.00 restricted 41.61 0.00 restricted 42.00 0.00 restricted 42.41 0.00 restricted 42.60 0.00 restricted 42.93 0.00 restricted 42.98 0.00 restricted 43.09 0.00 restricted 43.72 0.00 restricted 44.00 0.00 restricted 44.39 0.00 restricted 44.64 0.00 restricted 44.93 0.00 restricted 45.14 0.00 restricted 45.41 0.00 restricted 45.66 0.00 restricted 45.72 0.00 restricted 45.86 0.00 restricted 46.08 0.00 restricted 46.63 0.00 restricted 46.80 0.00 restricted 47.08 0.00 restricted 47.48 0.00 restricted 47.78 0.00 restricted 48.83 0.00 restricted 49.01 0.00 restricted 49.30 0.00 restricted 49.57 0.00 restricted 50.33 0.00 restricted 50.50 0.00 restricted 51.20 0.00 restricted 51.76 0.00 restricted 51.82 0.00 restricted 52.14 0.00 restricted 53.13 0.00 restricted 53.48 0.00 restricted 53.90 0.00 restricted 54.92 0.00 restricted 55.56 0.00 restricted 56.23 0.00 restricted 57.66 0.00 restricted 57.79 0.00 restricted 59.53 0.00 restricted 60.58 0.00 restricted 60.90 0.00 restricted 61.68 0.00 restricted 61.75 0.00 restricted 62.75 0.00 restricted 63.45 0.00 restricted 65.39 0.00 restricted 67.51 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 63 Total number of negative frequencies = 1 - w_negative = -16.0 cm-1 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 57.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 56.01 16.99 57.00 50.00 55.64 16.64 57.00 100.00 54.83 15.83 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 = 81.510 kcal/mol ( 0.129895) vibrational contribution to enthalpy correction = 88.284 kcal/mol ( 0.140690) vibrational contribution to Entropy = 42.751 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 = 0.140693 kcal/mol ( 88.286 kcal/mol)
- model vibrational DOS enthalpy correction = 0.141750 kcal/mol ( 88.950 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.881 cal/mol-k)
- model vibrational DOS Entropy = 0.000072 ( 45.118 cal/mol-k)
- original gas Energy = -885.248795 (-555502.001 kcal/mol)
- original gas Enthalpy = -885.104330 (-555411.348 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -885.104326 (-555411.346 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -885.103269 (-555410.683 kcal/mol, delta= 0.666)
- original gas Entropy = 0.000187 ( 117.330 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.460 cal/mol-k,delta= 0.130)
- model DOS gas Entropy = 0.000191 ( 119.697 cal/mol-k,delta= 2.367)
- original gas Free Energy = -885.160077 (-555446.330 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -885.160135 (-555446.366 kcal/mol, delta= -0.036)
- model DOS gas Free Energy = -885.160141 (-555446.370 kcal/mol, delta= -0.040)
- original sol Free Energy = -885.188560 (-555464.204 kcal/mol)
- unadjusted DOS sol Free Energy = -885.188618 (-555464.240 kcal/mol)
- model DOS sol Free Energy = -885.188625 (-555464.244 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.140488 kcal/mol ( 88.158 kcal/mol)
- model vibrational DOS enthalpy correction = 0.141953 kcal/mol ( 89.077 kcal/mol)
- vibrational DOS Entropy = 0.000070 ( 43.861 cal/mol-k)
- model vibrational DOS Entropy = 0.000075 ( 47.075 cal/mol-k)
- original gas Energy = -885.248795 (-555502.001 kcal/mol)
- original gas Enthalpy = -885.104330 (-555411.348 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -885.104531 (-555411.474 kcal/mol, delta= -0.126)
- model DOS gas Enthalpy = -885.103066 (-555410.555 kcal/mol, delta= 0.793)
- original gas Entropy = 0.000187 ( 117.330 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000189 ( 118.440 cal/mol-k,delta= 1.110)
- model DOS gas Entropy = 0.000194 ( 121.654 cal/mol-k,delta= 4.324)
- original gas Free Energy = -885.160077 (-555446.330 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -885.160806 (-555446.787 kcal/mol, delta= -0.457)
- model DOS gas Free Energy = -885.160868 (-555446.826 kcal/mol, delta= -0.496)
- original sol Free Energy = -885.188560 (-555464.204 kcal/mol)
- unadjusted DOS sol Free Energy = -885.189289 (-555464.661 kcal/mol)
- model DOS sol Free Energy = -885.189352 (-555464.700 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.140014 kcal/mol ( 87.860 kcal/mol)
- model vibrational DOS enthalpy correction = 0.142385 kcal/mol ( 89.348 kcal/mol)
- vibrational DOS Entropy = 0.000066 ( 41.559 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.576 cal/mol-k)
- original gas Energy = -885.248795 (-555502.001 kcal/mol)
- original gas Enthalpy = -885.104330 (-555411.348 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -885.105006 (-555411.772 kcal/mol, delta= -0.424)
- model DOS gas Enthalpy = -885.102635 (-555410.284 kcal/mol, delta= 1.064)
- original gas Entropy = 0.000187 ( 117.330 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000185 ( 116.139 cal/mol-k,delta= -1.191)
- model DOS gas Entropy = 0.000193 ( 121.155 cal/mol-k,delta= 3.825)
- original gas Free Energy = -885.160077 (-555446.330 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -885.160187 (-555446.399 kcal/mol, delta= -0.069)
- model DOS gas Free Energy = -885.160200 (-555446.407 kcal/mol, delta= -0.077)
- original sol Free Energy = -885.188560 (-555464.204 kcal/mol)
- unadjusted DOS sol Free Energy = -885.188670 (-555464.272 kcal/mol)
- model DOS sol Free Energy = -885.188683 (-555464.280 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -16.030 1.200
2 -0.000 0.284
3 -0.000 0.084
4 -0.000 1.229
5 0.000 0.297
6 0.000 0.228
7 0.000 0.437
8 47.550 1.221
9 65.960 1.253
10 72.720 0.209
11 98.880 1.248
12 146.270 0.956
13 168.200 0.594
14 177.410 0.835
15 197.910 6.814
16 234.180 3.897
17 246.590 3.155
18 288.430 1.722
19 298.130 0.145
20 327.720 1.112
21 358.880 14.631
22 375.480 1.725
23 409.790 0.375
24 432.630 0.486
25 528.700 11.008
26 583.050 30.333
27 588.600 0.236
28 629.730 0.935
29 678.210 1.142
30 708.280 6.401
31 744.270 2.141
32 786.400 25.162
33 794.370 4.618
34 803.230 2.718
35 845.300 12.737
36 921.660 3.535
37 944.000 21.081
38 958.470 0.654
39 995.290 7.829
40 1025.390 77.277
41 1074.720 23.904
42 1133.060 11.936
43 1160.860 24.297
44 1190.780 9.466
45 1265.930 19.700
46 1307.770 5.719
47 1355.190 13.248
48 1400.110 30.744
49 1415.340 5.432
50 1424.640 3.770
51 1449.370 0.968
52 1466.450 42.841
53 1487.930 6.393
54 1524.220 0.991
55 1576.250 13.384
56 1592.040 21.599
57 1604.800 41.650
58 1672.100 31.932
59 2875.870 14.060
60 3071.110 0.289
61 3143.320 1.682
62 3160.840 3.144
63 3210.080 50.907
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = IHFRCFBZKIIEQD-VKHMYHEASA-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.