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 = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79878
Use id=% instead of esmiles to print other entries.
mformula = C3H8N6O7
iupac = OCN(N(=O)=O)CN(N(=O)=O)CNN(=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 = 79878
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-676232-2024-4-18-5:37:2 (download)
lumo-restricted.cube-676232-2024-4-18-5:37:2 (download)
dft-b3lyp-183913.cosmo.xyz-676232-2024-4-18-5:37:2 (download)
mo_orbital_nwchemarrows-2024-12-15-0-49-186727.out-185949-2024-12-14-17:37:3 (download)
image_resset: api/image_reset/79878
Calculation performed by Eric Bylaska - arrow16.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 105939.100000 seconds (1 days 5 hours 25 minutes 39 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79878
iupac = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
mformula = C3H8N6O7
inchi = InChI=1S/C3H8N6O7/c10-3-6(9(15)16)2-5(8(13)14)1-4-7(11)12/h4,10H,1-3H2
inchikey = KLQICZGVIIMEGJ-UHFFFAOYSA-N
esmiles = OCN(N(=O)=O)CN(N(=O)=O)CNN(=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 = -974.180681 Hartrees
enthalpy correct.= 0.185212 Hartrees
entropy = 129.315 cal/mol-K
solvation energy = -18.114 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.706 kcal/mol
Honig cavity dispersion = 9.230 kcal/mol
ASA solvent accesible surface area = 369.213 Angstrom2
ASA solvent accesible volume = 349.845 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 1.22593
2 Stretch N2 O3 1.22450
3 Stretch N2 N4 1.37185
4 Stretch N4 C5 1.46757
5 Stretch N4 H17 1.01781
6 Stretch C5 N6 1.44621
7 Stretch C5 H18 1.08804
8 Stretch C5 H19 1.08477
9 Stretch N6 C7 1.45272
10 Stretch N6 N14 1.40019
11 Stretch C7 N8 1.46294
12 Stretch C7 H20 1.08349
13 Stretch C7 H21 1.08331
14 Stretch N8 C9 1.45880
15 Stretch N8 N11 1.39119
16 Stretch C9 O10 1.41395
17 Stretch C9 H22 1.08584
18 Stretch C9 H23 1.08511
19 Stretch O10 H24 0.96550
20 Stretch N11 O12 1.22121
21 Stretch N11 O13 1.22628
22 Stretch N14 O15 1.22504
23 Stretch N14 O16 1.21641
24 Bend O1 N2 O3 126.69480
25 Bend O1 N2 N4 117.06185
26 Bend O3 N2 N4 116.21595
27 Bend N2 N4 C5 117.73918
28 Bend N2 N4 H17 111.36506
29 Bend C5 N4 H17 118.47978
30 Bend N4 C5 N6 110.70635
31 Bend N4 C5 H18 109.48324
32 Bend N4 C5 H19 110.19039
33 Bend N6 C5 H18 108.34923
34 Bend N6 C5 H19 109.07725
35 Bend H18 C5 H19 108.99247
36 Bend C5 N6 C7 123.60929
37 Bend C5 N6 N14 117.64859
38 Bend C7 N6 N14 118.36727
39 Bend N6 C7 N8 115.23701
40 Bend N6 C7 H20 108.54311
41 Bend N6 C7 H21 107.56256
42 Bend N8 C7 H20 106.95533
43 Bend N8 C7 H21 108.79139
44 Bend H20 C7 H21 109.68391
45 Bend C7 N8 C9 122.52398
46 Bend C7 N8 N11 118.38935
47 Bend C9 N8 N11 115.64547
48 Bend N8 C9 O10 113.17177
49 Bend N8 C9 H22 108.69257
50 Bend N8 C9 H23 106.23965
51 Bend O10 C9 H22 111.11408
52 Bend O10 C9 H23 107.46652
53 Bend H22 C9 H23 110.01945
54 Bend C9 O10 H24 108.17914
55 Bend N8 N11 O12 118.17708
56 Bend N8 N11 O13 115.87902
57 Bend O12 N11 O13 125.93067
58 Bend N6 N14 O15 116.91953
59 Bend N6 N14 O16 116.74728
60 Bend O15 N14 O16 126.33011
61 Dihedral O1 N2 N4 C5 21.09865
62 Dihedral O1 N2 N4 H17 162.74955
63 Dihedral N2 N4 C5 N6 143.21759
64 Dihedral N2 N4 C5 H18 23.82970
65 Dihedral N2 N4 C5 H19 -96.03241
66 Dihedral O3 N2 N4 C5 -160.67629
67 Dihedral O3 N2 N4 H17 -19.02538
68 Dihedral N4 C5 N6 C7 -90.55041
69 Dihedral N4 C5 N6 N14 82.29351
70 Dihedral C5 N6 C7 N8 79.74290
71 Dihedral C5 N6 C7 H20 -40.13541
72 Dihedral C5 N6 C7 H21 -158.74305
73 Dihedral C5 N6 N14 O15 -175.47926
74 Dihedral C5 N6 N14 O16 5.11876
75 Dihedral N6 C5 N4 H17 4.31668
76 Dihedral N6 C7 N8 C9 51.02787
77 Dihedral N6 C7 N8 N11 -107.11311
78 Dihedral C7 N6 C5 H18 29.51803
79 Dihedral C7 N6 C5 H19 148.04074
80 Dihedral C7 N6 N14 O15 -2.25055
81 Dihedral C7 N6 N14 O16 178.34747
82 Dihedral C7 N8 C9 O10 -91.21559
83 Dihedral C7 N8 C9 H22 144.83441
84 Dihedral C7 N8 C9 H23 26.47691
85 Dihedral C7 N8 N11 O12 -12.97152
86 Dihedral C7 N8 N11 O13 168.27245
87 Dihedral N8 C7 N6 N14 -93.05286
88 Dihedral N8 C9 O10 H24 -80.39122
89 Dihedral C9 N8 C7 H20 171.77550
90 Dihedral C9 N8 C7 H21 -69.81944
91 Dihedral C9 N8 N11 O12 -172.59205
92 Dihedral C9 N8 N11 O13 8.65192
93 Dihedral O10 C9 N8 N11 67.47894
94 Dihedral N11 N8 C7 H20 13.63452
95 Dihedral N11 N8 C7 H21 132.03958
96 Dihedral N11 N8 C9 H22 -56.47106
97 Dihedral N11 N8 C9 H23 -174.82855
98 Dihedral N14 N6 C5 H18 -157.63805
99 Dihedral N14 N6 C5 H19 -39.11534
100 Dihedral N14 N6 C7 H20 147.06883
101 Dihedral N14 N6 C7 H21 28.46119
102 Dihedral H17 N4 C5 H18 -115.07121
103 Dihedral H17 N4 C5 H19 125.06667
104 Dihedral H22 C9 O10 H24 42.22304
105 Dihedral H23 C9 O10 H24 162.63534
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79878
iupac = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
mformula = C3H8N6O7
InChI = InChI=1S/C3H8N6O7/c10-3-6(9(15)16)2-5(8(13)14)1-4-7(11)12/h4,10H,1-3H2
smiles = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
esmiles = OCN(N(=O)=O)CN(N(=O)=O)CNN(=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
---------- 65.40 eV
---- ----
---- ----
--- -- ---
6 - - - -
--- -- ---
--- -- ---
7 - - - -
- - - - --
8 - - - -
7 - - - -
8 - - - -
7 - - - -
7 - - - -
7 - - - -
9 - - - -
10 - - - -
11 - - - -
10 - - - -
6 - - - -
9 - - - -
9 - - - -
-- -- -- -
8 - - - -
8 - - - -
6 - - - -
9 - - - -
14 - - - -
18 - - - -
15 - - - -
18 - - - -
15 - - - -
-- -- -- -
--- -- --- LUMO= -2.69 eV
HOMO= -8.44 eV 7 + + + +
7 + + + +
++ ++ ++ +
+ + + + ++
8 + + + +
++++ ++++
++++ ++++
++++++++++
++++ ++++
+++ ++ +++
++++ ++++
-35.11 eV +++ ++ +++
spin eig occ ---------------------------- restricted -35.11 2.00 restricted -34.92 2.00 restricted -34.79 2.00 restricted -30.19 2.00 restricted -30.01 2.00 restricted -29.84 2.00 restricted -29.23 2.00 restricted -28.22 2.00 restricted -27.20 2.00 restricted -26.57 2.00 restricted -21.80 2.00 restricted -21.70 2.00 restricted -20.74 2.00 restricted -18.86 2.00 restricted -17.95 2.00 restricted -17.03 2.00 restricted -16.77 2.00 restricted -16.63 2.00 restricted -16.23 2.00 restricted -16.12 2.00 restricted -16.01 2.00 restricted -15.94 2.00 restricted -15.84 2.00 restricted -15.27 2.00 restricted -15.16 2.00 restricted -14.97 2.00 restricted -14.35 2.00 restricted -13.81 2.00 restricted -13.24 2.00 restricted -12.92 2.00 restricted -12.73 2.00 restricted -12.43 2.00 restricted -10.99 2.00 restricted -10.45 2.00 restricted -10.20 2.00 restricted -9.93 2.00 restricted -9.77 2.00 restricted -9.62 2.00 restricted -9.54 2.00 restricted -9.34 2.00 restricted -9.22 2.00 restricted -9.09 2.00 restricted -9.05 2.00 restricted -8.86 2.00 restricted -8.61 2.00 restricted -8.44 2.00 restricted -2.69 0.00 restricted -2.42 0.00 restricted -2.30 0.00 restricted -0.22 0.00 restricted 0.16 0.00 restricted 0.24 0.00 restricted 0.30 0.00 restricted 0.87 0.00 restricted 0.90 0.00 restricted 0.98 0.00 restricted 1.15 0.00 restricted 1.34 0.00 restricted 1.65 0.00 restricted 1.94 0.00 restricted 2.07 0.00 restricted 2.21 0.00 restricted 2.28 0.00 restricted 2.35 0.00 restricted 2.46 0.00 restricted 2.60 0.00 restricted 2.72 0.00 restricted 2.83 0.00 restricted 3.01 0.00 restricted 3.04 0.00 restricted 3.15 0.00 restricted 3.20 0.00 restricted 3.30 0.00 restricted 3.46 0.00 restricted 3.58 0.00 restricted 3.69 0.00 restricted 3.77 0.00 restricted 3.92 0.00 restricted 4.02 0.00 restricted 4.12 0.00 restricted 4.22 0.00 restricted 4.47 0.00 restricted 4.68 0.00 restricted 4.74 0.00 restricted 4.77 0.00 restricted 4.87 0.00 restricted 5.05 0.00 restricted 5.22 0.00 restricted 5.23 0.00 restricted 5.28 0.00 restricted 5.49 0.00 restricted 5.78 0.00 restricted 5.85 0.00 restricted 5.95 0.00 restricted 6.02 0.00 restricted 6.12 0.00 restricted 6.31 0.00 restricted 6.50 0.00 restricted 6.61 0.00 restricted 6.71 0.00 restricted 6.85 0.00 restricted 7.02 0.00 restricted 7.11 0.00 restricted 7.24 0.00 restricted 7.34 0.00 restricted 7.43 0.00 restricted 7.49 0.00 restricted 7.64 0.00 restricted 7.69 0.00 restricted 7.88 0.00 restricted 7.93 0.00 restricted 8.02 0.00 restricted 8.16 0.00 restricted 8.35 0.00 restricted 8.43 0.00 restricted 8.54 0.00 restricted 8.75 0.00 restricted 8.81 0.00 restricted 8.85 0.00 restricted 9.01 0.00 restricted 9.24 0.00 restricted 9.32 0.00 restricted 9.40 0.00 restricted 9.52 0.00 restricted 9.57 0.00 restricted 9.76 0.00 restricted 9.88 0.00 restricted 10.08 0.00 restricted 10.22 0.00 restricted 10.28 0.00 restricted 10.33 0.00 restricted 10.47 0.00 restricted 10.80 0.00 restricted 11.07 0.00 restricted 11.37 0.00 restricted 11.59 0.00 restricted 11.79 0.00 restricted 11.94 0.00 restricted 12.15 0.00 restricted 12.43 0.00 restricted 12.67 0.00 restricted 13.01 0.00 restricted 13.31 0.00 restricted 13.71 0.00 restricted 14.27 0.00 restricted 14.44 0.00 restricted 14.72 0.00 restricted 14.91 0.00 restricted 15.39 0.00 restricted 15.64 0.00 restricted 15.90 0.00 restricted 15.94 0.00 restricted 16.58 0.00 restricted 16.67 0.00 restricted 16.95 0.00 restricted 17.15 0.00 restricted 17.27 0.00 restricted 17.44 0.00 restricted 17.64 0.00 restricted 17.84 0.00 restricted 18.23 0.00 restricted 18.32 0.00 restricted 18.91 0.00 restricted 19.02 0.00 restricted 19.31 0.00 restricted 19.70 0.00 restricted 19.83 0.00 restricted 20.89 0.00 restricted 21.37 0.00 restricted 21.53 0.00 restricted 21.84 0.00 restricted 21.94 0.00 restricted 22.05 0.00 restricted 22.33 0.00 restricted 22.64 0.00 restricted 22.99 0.00 restricted 23.15 0.00 restricted 23.41 0.00 restricted 23.69 0.00 restricted 23.97 0.00 restricted 24.02 0.00 restricted 24.21 0.00 restricted 24.65 0.00 restricted 24.76 0.00 restricted 25.03 0.00 restricted 25.06 0.00 restricted 25.72 0.00 restricted 25.89 0.00 restricted 26.23 0.00 restricted 26.83 0.00 restricted 27.01 0.00 restricted 27.34 0.00 restricted 27.62 0.00 restricted 28.06 0.00 restricted 28.31 0.00 restricted 28.36 0.00 restricted 28.72 0.00 restricted 28.84 0.00 restricted 28.96 0.00 restricted 29.09 0.00 restricted 29.34 0.00 restricted 29.49 0.00 restricted 29.70 0.00 restricted 29.86 0.00 restricted 30.15 0.00 restricted 30.29 0.00 restricted 30.47 0.00 restricted 30.61 0.00 restricted 30.78 0.00 restricted 30.95 0.00 restricted 31.07 0.00 restricted 31.14 0.00 restricted 31.39 0.00 restricted 31.56 0.00 restricted 31.78 0.00 restricted 32.10 0.00 restricted 32.25 0.00 restricted 32.35 0.00 restricted 32.35 0.00 restricted 32.60 0.00 restricted 32.86 0.00 restricted 32.97 0.00 restricted 33.43 0.00 restricted 33.78 0.00 restricted 33.83 0.00 restricted 34.00 0.00 restricted 34.30 0.00 restricted 34.40 0.00 restricted 34.68 0.00 restricted 34.93 0.00 restricted 35.18 0.00 restricted 35.56 0.00 restricted 35.77 0.00 restricted 36.22 0.00 restricted 36.47 0.00 restricted 36.75 0.00 restricted 36.99 0.00 restricted 37.19 0.00 restricted 37.54 0.00 restricted 37.78 0.00 restricted 38.12 0.00 restricted 38.61 0.00 restricted 38.81 0.00 restricted 39.08 0.00 restricted 39.47 0.00 restricted 39.66 0.00 restricted 39.91 0.00 restricted 40.20 0.00 restricted 40.44 0.00 restricted 40.91 0.00 restricted 40.96 0.00 restricted 41.27 0.00 restricted 41.35 0.00 restricted 41.83 0.00 restricted 42.10 0.00 restricted 42.20 0.00 restricted 42.45 0.00 restricted 42.79 0.00 restricted 42.83 0.00 restricted 43.12 0.00 restricted 43.36 0.00 restricted 43.92 0.00 restricted 44.12 0.00 restricted 44.24 0.00 restricted 44.39 0.00 restricted 44.78 0.00 restricted 45.07 0.00 restricted 45.72 0.00 restricted 46.10 0.00 restricted 46.43 0.00 restricted 46.71 0.00 restricted 46.86 0.00 restricted 47.58 0.00 restricted 47.69 0.00 restricted 47.82 0.00 restricted 47.84 0.00 restricted 48.04 0.00 restricted 48.47 0.00 restricted 48.98 0.00 restricted 49.62 0.00 restricted 49.69 0.00 restricted 50.24 0.00 restricted 50.27 0.00 restricted 50.46 0.00 restricted 50.56 0.00 restricted 51.12 0.00 restricted 51.27 0.00 restricted 51.94 0.00 restricted 52.40 0.00 restricted 53.09 0.00 restricted 53.31 0.00 restricted 54.28 0.00 restricted 54.95 0.00 restricted 55.95 0.00 restricted 56.38 0.00 restricted 57.11 0.00 restricted 57.58 0.00 restricted 57.87 0.00 restricted 58.13 0.00 restricted 58.17 0.00 restricted 58.39 0.00 restricted 59.53 0.00 restricted 59.99 0.00 restricted 61.80 0.00 restricted 61.90 0.00 restricted 62.83 0.00 restricted 64.13 0.00 restricted 65.40 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 72 Total number of negative frequencies = 0 Number of lowest frequencies = 18 (frequency threshold = 500 ) Exact dos norm = 66.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 65.96 17.97 66.00 50.00 65.08 17.08 66.00 100.00 63.96 15.96 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 = 106.084 kcal/mol ( 0.169055) vibrational contribution to enthalpy correction = 113.854 kcal/mol ( 0.181437) vibrational contribution to Entropy = 54.645 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 = 0.181432 kcal/mol ( 113.850 kcal/mol)
- model vibrational DOS enthalpy correction = 0.181469 kcal/mol ( 113.874 kcal/mol)
- vibrational DOS Entropy = 0.000089 ( 55.576 cal/mol-k)
- model vibrational DOS Entropy = 0.000089 ( 55.675 cal/mol-k)
- original gas Energy = -974.180681 (-611307.602 kcal/mol)
- original gas Enthalpy = -973.995469 (-611191.380 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -973.995475 (-611191.383 kcal/mol, delta= -0.003)
- model DOS gas Enthalpy = -973.995437 (-611191.360 kcal/mol, delta= 0.020)
- original gas Entropy = 0.000206 ( 129.315 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000208 ( 130.245 cal/mol-k,delta= 0.930)
- model DOS gas Entropy = 0.000208 ( 130.344 cal/mol-k,delta= 1.029)
- original gas Free Energy = -974.056911 (-611229.935 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -974.057358 (-611230.216 kcal/mol, delta= -0.281)
- model DOS gas Free Energy = -974.057368 (-611230.222 kcal/mol, delta= -0.287)
- original sol Free Energy = -974.085777 (-611248.049 kcal/mol)
- unadjusted DOS sol Free Energy = -974.086225 (-611248.330 kcal/mol)
- model DOS sol Free Energy = -974.086234 (-611248.336 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.180772 kcal/mol ( 113.436 kcal/mol)
- model vibrational DOS enthalpy correction = 0.181759 kcal/mol ( 114.055 kcal/mol)
- vibrational DOS Entropy = 0.000084 ( 52.738 cal/mol-k)
- model vibrational DOS Entropy = 0.000088 ( 55.291 cal/mol-k)
- original gas Energy = -974.180681 (-611307.602 kcal/mol)
- original gas Enthalpy = -973.995469 (-611191.380 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -973.996135 (-611191.797 kcal/mol, delta= -0.418)
- model DOS gas Enthalpy = -973.995148 (-611191.178 kcal/mol, delta= 0.202)
- original gas Entropy = 0.000206 ( 129.315 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000203 ( 127.408 cal/mol-k,delta= -1.907)
- model DOS gas Entropy = 0.000207 ( 129.960 cal/mol-k,delta= 0.645)
- original gas Free Energy = -974.056911 (-611229.935 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -974.056670 (-611229.784 kcal/mol, delta= 0.151)
- model DOS gas Free Energy = -974.056896 (-611229.926 kcal/mol, delta= 0.009)
- original sol Free Energy = -974.085777 (-611248.049 kcal/mol)
- unadjusted DOS sol Free Energy = -974.085536 (-611247.898 kcal/mol)
- model DOS sol Free Energy = -974.085762 (-611248.039 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.180003 kcal/mol ( 112.954 kcal/mol)
- model vibrational DOS enthalpy correction = 0.182234 kcal/mol ( 114.354 kcal/mol)
- vibrational DOS Entropy = 0.000075 ( 47.222 cal/mol-k)
- model vibrational DOS Entropy = 0.000084 ( 52.532 cal/mol-k)
- original gas Energy = -974.180681 (-611307.602 kcal/mol)
- original gas Enthalpy = -973.995469 (-611191.380 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -973.996903 (-611192.280 kcal/mol, delta= -0.900)
- model DOS gas Enthalpy = -973.994672 (-611190.880 kcal/mol, delta= 0.500)
- original gas Entropy = 0.000206 ( 129.315 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000194 ( 121.892 cal/mol-k,delta= -7.423)
- model DOS gas Entropy = 0.000203 ( 127.202 cal/mol-k,delta= -2.113)
- original gas Free Energy = -974.056911 (-611229.935 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -974.054818 (-611228.622 kcal/mol, delta= 1.313)
- model DOS gas Free Energy = -974.055110 (-611228.805 kcal/mol, delta= 1.130)
- original sol Free Energy = -974.085777 (-611248.049 kcal/mol)
- unadjusted DOS sol Free Energy = -974.083684 (-611246.736 kcal/mol)
- model DOS sol Free Energy = -974.083977 (-611246.919 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.012
2 0.000 0.094
3 0.000 0.090
4 0.000 0.006
5 0.000 0.048
6 0.000 0.090
7 18.090 0.528
8 32.100 2.360
9 54.370 0.053
10 72.280 0.183
11 83.160 0.277
12 102.120 0.369
13 113.420 0.016
14 136.740 0.359
15 149.290 0.419
16 177.070 2.881
17 209.370 0.521
18 241.090 1.119
19 301.790 0.824
20 352.240 0.483
21 386.160 0.626
22 420.000 0.642
23 445.010 0.408
24 473.200 1.440
25 514.930 23.726
26 593.630 1.448
27 620.750 4.484
28 628.790 3.231
29 632.550 6.877
30 651.650 12.106
31 707.700 1.132
32 775.440 3.348
33 777.820 1.591
34 781.830 3.063
35 785.930 4.622
36 851.250 4.356
37 873.650 0.434
38 923.440 53.333
39 954.570 2.401
40 966.670 13.799
41 1036.620 18.251
42 1052.540 4.744
43 1077.030 4.054
44 1112.040 13.476
45 1154.920 27.437
46 1211.350 9.858
47 1245.960 3.787
48 1297.220 121.625
49 1307.700 23.844
50 1325.720 7.621
51 1335.610 12.280
52 1359.540 30.601
53 1390.170 4.280
54 1402.400 8.235
55 1411.060 11.374
56 1421.580 6.990
57 1442.750 4.693
58 1466.710 18.931
59 1478.170 4.750
60 1496.300 8.516
61 1504.330 1.887
62 1602.350 34.031
63 1614.980 64.703
64 1640.800 56.373
65 3093.210 0.758
66 3107.360 2.748
67 3131.660 0.979
68 3145.540 0.586
69 3164.840 0.233
70 3182.550 1.979
71 3452.050 49.069
72 3768.790 7.507
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = KLQICZGVIIMEGJ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
18110 -2.304 0.592 10.497 3.857 14.354 ABC + DE --> DBE + AC "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
18109 -2.304 0.592 10.497 3.857 14.354 ABC + DE --> DBE + AC "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
18108 -2.304 0.592 10.497 3.857 14.354 ABC + DE --> DBE + AC "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
18107 -2.304 0.592 10.497 3.857 14.354 ABC + DE --> DBE + AC "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
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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.