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
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The id(s) for emsiles = OC(=O)CC[C@@H](C(=O)O)N theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 26856
Use id=% instead of esmiles to print other entries.
mformula = C5H9N1O4
iupac = (2S)-2-aminopentanedioic acid
PubChem = 33032
PubChem LCSS = 33032
cas = 56-86-0
kegg = C00025 D00007
synonyms = L-glutamic acid; (S)-2-Aminopentanedioic acid; 56-86-0; GLUTAMIC ACID; glutacid; Glutamicol; Glutamidex; Glutaminol; Aciglut; Glusate; Glutaton; glutaminic acid; (2S)-2-Aminopentanedioic acid; L-glutamate; L-Glutaminic acid; (S)-Glutamic acid; Acidum glutamicum; L-glu; L-(+)-glutamic acid; D-Glutamiensuur; H-Glu-OH; Poly-L-glutamate; alpha-aminoglutaric acid; glut; Glutamic acid, L-; a-Glutamic acid; (S)-(+)-Glutamic acid; 1-Aminopropane-1,3-dicarboxylic acid; POLYGLUTAMIC ACID; alpha-Glutamic acid; a-Aminoglutaric acid; Glutamic acid polymer; Acido glutamico; Acide glutamique; L-a-Aminoglutaric acid; L-2-Aminoglutaric acid; 2-Aminoglutaric acid; Acidum glutaminicum; Glutamate, L-; L-alpha-Aminoglutaric acid; Poly(alpha-L-glutamic acid); alpha-L-Glutamic acid polymer; aminoglutarate; Glutamic acid (VAN); glutaminate; Pentanedioic acid, 2-amino-, (S)-; FEMA No. 3285; Glutamicacid; CCRIS 7314; Glutamic acid (H-3); Glutamic acid, (S)-; Glutaminic acid (VAN); alpha-Glutamate; L-glutaminate; a-Glutamate; a-Aminoglutarate; L-Glutaminsaeure; 2-Aminoglutarate; AI3-18472; aminoglutaric acid; 1ftj; 1xff; (S)-glutamate; glu; glutamate; UNII-3KX376GY7L; L-a-Aminoglutarate; alpha-Aminoglutarate; Gulutamine (USP); L-Glutamic acid, homopolymer; Glutamic acid, L-, peptides; EPA Pesticide Chemical Code 374350; NSC 143503; L-(+)-Glutamate; Acide glutamique [INN-French]; Acido glutamico [INN-Spanish]; Acidum glutamicum [INN-Latin]; alpha-Aminoglutaric acid (VAN); AmbotzHAA1087; CHEBI:16015; L-alpha-Aminoglutarate; 2-Aminopentanedioic acid, (S)-; Tocris-0218; 1ii5; (S)-(+)-Glutamate; AC1L1OVN; EINECS 200-293-7; L-Glutamic acid (9CI); (S)-2-Aminopentanedioate; Biomol-NT_000170; AC1Q28OF; AC1Q4U8B; AC1Q4U8C; Lopac0_000529; Glutamic Acid [USAN:INN]; NCGC00024502-03; G1251_SIGMA; G5667_SIGMA; G8415_SIGMA; W328502_ALDRICH; CHEMBL575060; BPBio1_001132; 09581_FLUKA; 49449_FLUKA; 49449_SIGMA; Glutamic Acid (L-glutamic acid); 1-Aminopropane-1,3-dicarboxylate; Glutamic acid, L- (7CI,8CI); WHUUTDBJXJRKMK-VKHMYHEASA-N; (2S)-2-aminopentanedioate; 1-amino-propane-1,3-dicarboxylate; Sodium Glutamate (L-glutamic Acid); 7558-63-6 (mono-ammonium salt); HSCI1_000269; L-Glutamic acid, homopolymer (9CI); PDSP1_000128; PDSP1_001539; PDSP2_000127; PDSP2_001523; 55695-80-2 (mono-lithium salt); 1-amino-propane-1,3-dicarboxylic acid; 19473-49-5 (mono-potassium salt); 25513-46-6; DB00142; LS-2330; 138-15-8 (unspecified hydrochloride); Gamma-L-Glutamic Acid; 16690-92-9 (di-hydrochloride salt); NCGC00024502-01; NCGC00024502-02; NCGC00024502-04; AC-11294; LS-71885; 19238-49-4 (unspecified calcium salt); AB1002631; 24595-14-0 (unspecified potassium salt); E 620; FT-0085107; G0059; C00025; D00007; glt; 27322E29-9696-49C1-B541-86BEF72DE2F3; L(+)-Glutamic acid; .alpha.-Glutamic acid; 10549-13-0; 24938-00-9; 26717-13-5; 6899-05-4; 84960-48-5; .alpha.-Aminoglutaric acid; Poly-L-glutamic acid; Gulutamine; L-gluatmate; L-Glutamicacid; Glutami c acid; L-Glutamic adid; DB02517; 138-16-9; CID33032; E620; (L)-glutamic acid; nchembio816-comp2; poly(L-glutamicacid); PubChem8516; nchembio.186-comp9; nchembio.198-comp6; poly(L-glutamic acid); nchembio.266-comp23; nchembio.586-comp22; (S)-Glu; DSSTox_CID_659; GGL; L-Glutamic acid (JAN); L-[14C(U)]glutamate; L-Glutamic acid (JP16); SCHEMBL2202; DSSTox_RID_75716; gamma-poly(L-glutamic acid); H-Glu-2-Chlorotrityl Resin; DSSTox_GSID_20659; KSC355G8T; nchembio.2007.55-comp22; 3KX376GY7L; GTPL1369; L-Glutamic acid-13C5, 15N; BDBM17657; CHEBI:53374; CTK2F5389; HMDB00148; MolPort-001-770-254; L (+)-glutamic acid, alpha-form; ZINC1482113; (S)-2-Aminopentanedioic acid; Glu; Tox21_113053; ANW-32593; DAP000015; MFCD00002634; AKOS006238837; AKOS015854087; AM81690; CCG-204619; MCULE-7782530856; RP17345; RTC-066535; CAS-56-86-0; AJ-26313; AK-44364; AM021122; AM027461; AN-23567; BT000152; KB-53195; KB-77548; (3S)-3-AMINO-1,3-DICARBOXYPROPYL; (S)-1-Aminopropane-1,3-dicarboxylic acid; AB0065761; ST2414601; TC-066535; A6810; FT-0696960; M02979; M03872; I04-1668; J-502415; T7107085; UNII-61LJO5I15S component WHUUTDBJXJRKMK-VKHMYHEASA-N; 55443-55-5
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 = 26856
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows-2025-4-21-18-59-188759.out-538964-2025-4-23-23:37:50 (download)
homo-restricted.cube-538964-2025-4-23-23:37:50 (download)
lumo-restricted.cube-538964-2025-4-23-23:37:50 (download)
dft-m06-2x-188759.cosmo.xyz-538964-2025-4-23-23:37:50 (download)
image_resset: api/image_reset/26856
Calculation performed by node400.local
Numbers of cpus used for calculation = 24
Calculation walltime = 4791.100000 seconds (0 days 1 hours 19 minutes 51 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 26856
iupac = (2S)-2-aminopentanedioic acid
mformula = C5H9N1O4
inchi = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
inchikey = WHUUTDBJXJRKMK-VKHMYHEASA-N
esmiles = OC(=O)CC[C@@H](C(=O)O)N theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -551.617633 Hartrees
enthalpy correct.= 0.167451 Hartrees
entropy = 94.921 cal/mol-K
solvation energy = -17.643 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.387 kcal/mol
Honig cavity dispersion = 7.633 kcal/mol
ASA solvent accesible surface area = 305.310 Angstrom2
ASA solvent accesible volume = 282.493 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.33734
2 Stretch O1 H12 0.97595
3 Stretch C2 O3 1.19797
4 Stretch C2 C4 1.52042
5 Stretch C4 C5 1.53270
6 Stretch C4 H13 1.08670
7 Stretch C4 H14 1.08820
8 Stretch C5 C6 1.53696
9 Stretch C5 H15 1.09156
10 Stretch C5 H16 1.09222
11 Stretch C6 H7 1.09166
12 Stretch C6 C8 1.53041
13 Stretch C6 N11 1.46321
14 Stretch C8 O9 1.20681
15 Stretch C8 O10 1.32057
16 Stretch O10 H17 0.97849
17 Stretch N11 H18 1.01193
18 Stretch N11 H19 1.01150
19 Bend C2 O1 H12 110.87587
20 Bend O1 C2 O3 121.29809
21 Bend O1 C2 C4 116.29835
22 Bend O3 C2 C4 122.36611
23 Bend C2 C4 C5 110.74048
24 Bend C2 C4 H13 106.94464
25 Bend C2 C4 H14 110.89469
26 Bend C5 C4 H13 108.49014
27 Bend C5 C4 H14 110.81562
28 Bend H13 C4 H14 108.82745
29 Bend C4 C5 C6 115.53301
30 Bend C4 C5 H15 108.49655
31 Bend C4 C5 H16 109.31322
32 Bend C6 C5 H15 107.16607
33 Bend C6 C5 H16 108.47765
34 Bend H15 C5 H16 107.56833
35 Bend C5 C6 H7 109.09405
36 Bend C5 C6 C8 109.40836
37 Bend C5 C6 N11 109.56896
38 Bend H7 C6 C8 106.70262
39 Bend H7 C6 N11 112.83749
40 Bend C8 C6 N11 109.15217
41 Bend C6 C8 O9 122.65586
42 Bend C6 C8 O10 115.18790
43 Bend O9 C8 O10 122.12721
44 Bend C8 O10 H17 105.95822
45 Bend C6 N11 H18 111.71028
46 Bend C6 N11 H19 111.31289
47 Bend H18 N11 H19 107.58742
48 Dihedral O1 C2 C4 C5 -89.79673
49 Dihedral O1 C2 C4 H13 152.17666
50 Dihedral O1 C2 C4 H14 33.65933
51 Dihedral C2 C4 C5 C6 58.66365
52 Dihedral C2 C4 C5 H15 -61.64790
53 Dihedral C2 C4 C5 H16 -178.68074
54 Dihedral O3 C2 O1 H12 -173.82640
55 Dihedral O3 C2 C4 C5 88.00288
56 Dihedral O3 C2 C4 H13 -30.02374
57 Dihedral O3 C2 C4 H14 -148.54106
58 Dihedral C4 C2 O1 H12 3.99853
59 Dihedral C4 C5 C6 H7 -59.10314
60 Dihedral C4 C5 C6 C8 57.28322
61 Dihedral C4 C5 C6 N11 176.91398
62 Dihedral C5 C6 C8 O9 -74.57197
63 Dihedral C5 C6 C8 O10 103.50480
64 Dihedral C5 C6 N11 H18 146.08408
65 Dihedral C5 C6 N11 H19 25.78964
66 Dihedral C6 C5 C4 H13 175.74390
67 Dihedral C6 C5 C4 H14 -64.83795
68 Dihedral C6 C8 O10 H17 4.38775
69 Dihedral H7 C6 C5 H15 61.93001
70 Dihedral H7 C6 C5 H16 177.79875
71 Dihedral H7 C6 C8 O9 43.32121
72 Dihedral H7 C6 C8 O10 -138.60201
73 Dihedral H7 C6 N11 H18 24.32127
74 Dihedral H7 C6 N11 H19 -95.97317
75 Dihedral C8 C6 C5 H15 178.31637
76 Dihedral C8 C6 C5 H16 -65.81489
77 Dihedral C8 C6 N11 H18 -94.12810
78 Dihedral C8 C6 N11 H19 145.57746
79 Dihedral O9 C8 C6 N11 165.54112
80 Dihedral O9 C8 O10 H17 -177.52425
81 Dihedral O10 C8 C6 N11 -16.38211
82 Dihedral N11 C6 C5 H15 -62.05287
83 Dihedral N11 C6 C5 H16 53.81587
84 Dihedral H13 C4 C5 H15 55.43235
85 Dihedral H13 C4 C5 H16 -61.60049
86 Dihedral H14 C4 C5 H15 174.85050
87 Dihedral H14 C4 C5 H16 57.81766
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 26856
iupac = (2S)-2-aminopentanedioic acid
mformula = C5H9N1O4
InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
smiles = OC(=O)CC[C@@H](C(=O)O)N
esmiles = OC(=O)CC[C@@H](C(=O)O)N theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 13.88 eV
-- -- -- -
---- ----
--- -- ---
--- -- ---
7 - - - -
7 - - - -
-- -- -- -
7 - - - -
6 - - - -
6 - - - -
- - - - --
-- -- -- -
7 - - - -
-- -- -- - LUMO= -0.08 eV
HOMO= -9.38 eV ++++ ++++
++++ ++++
+++ ++ +++
++++ ++++
++++++++++
+++ ++ +++
+++ ++ +++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-34.32 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.32 2.00 restricted -33.93 2.00 restricted -31.96 2.00 restricted -31.59 2.00 restricted -27.87 2.00 restricted -24.75 2.00 restricted -22.32 2.00 restricted -20.38 2.00 restricted -19.50 2.00 restricted -19.22 2.00 restricted -17.23 2.00 restricted -16.48 2.00 restricted -16.14 2.00 restricted -16.05 2.00 restricted -15.63 2.00 restricted -15.20 2.00 restricted -14.84 2.00 restricted -14.55 2.00 restricted -14.18 2.00 restricted -13.31 2.00 restricted -13.05 2.00 restricted -12.36 2.00 restricted -11.97 2.00 restricted -11.56 2.00 restricted -11.36 2.00 restricted -11.18 2.00 restricted -10.55 2.00 restricted -10.05 2.00 restricted -9.38 2.00 restricted -0.08 0.00 restricted 0.25 0.00 restricted 0.32 0.00 restricted 0.43 0.00 restricted 0.71 0.00 restricted 0.96 0.00 restricted 1.09 0.00 restricted 1.14 0.00 restricted 1.17 0.00 restricted 1.30 0.00 restricted 1.37 0.00 restricted 2.00 0.00 restricted 2.03 0.00 restricted 2.32 0.00 restricted 2.49 0.00 restricted 2.63 0.00 restricted 2.87 0.00 restricted 2.91 0.00 restricted 3.18 0.00 restricted 3.34 0.00 restricted 3.63 0.00 restricted 3.74 0.00 restricted 3.81 0.00 restricted 3.94 0.00 restricted 4.14 0.00 restricted 4.22 0.00 restricted 4.55 0.00 restricted 4.69 0.00 restricted 4.72 0.00 restricted 4.88 0.00 restricted 5.14 0.00 restricted 5.29 0.00 restricted 5.92 0.00 restricted 6.05 0.00 restricted 6.14 0.00 restricted 6.26 0.00 restricted 6.34 0.00 restricted 6.45 0.00 restricted 6.49 0.00 restricted 6.88 0.00 restricted 7.01 0.00 restricted 7.32 0.00 restricted 7.44 0.00 restricted 7.59 0.00 restricted 7.61 0.00 restricted 7.82 0.00 restricted 7.95 0.00 restricted 8.02 0.00 restricted 8.25 0.00 restricted 8.30 0.00 restricted 8.50 0.00 restricted 8.61 0.00 restricted 8.75 0.00 restricted 8.99 0.00 restricted 9.07 0.00 restricted 9.39 0.00 restricted 9.42 0.00 restricted 9.88 0.00 restricted 10.32 0.00 restricted 10.43 0.00 restricted 10.74 0.00 restricted 10.87 0.00 restricted 11.16 0.00 restricted 11.59 0.00 restricted 11.82 0.00 restricted 12.41 0.00 restricted 12.64 0.00 restricted 13.03 0.00 restricted 13.34 0.00 restricted 13.47 0.00 restricted 13.88 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 11 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 51.00 11.01 51.00 50.00 50.96 10.96 51.00 100.00 50.53 10.53 51.00 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 = 98.542 kcal/mol ( 0.157037) vibrational contribution to enthalpy correction = 102.708 kcal/mol ( 0.163676) vibrational contribution to Entropy = 24.367 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 = 0.163678 kcal/mol ( 102.709 kcal/mol)
- model vibrational DOS enthalpy correction = 0.163680 kcal/mol ( 102.711 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.406 cal/mol-k)
- model vibrational DOS Entropy = 0.000039 ( 24.410 cal/mol-k)
- original gas Energy = -551.617633 (-346145.288 kcal/mol)
- original gas Enthalpy = -551.450182 (-346040.211 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -551.450179 (-346040.209 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -551.450177 (-346040.208 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000151 ( 94.921 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000151 ( 94.960 cal/mol-k,delta= 0.039)
- model DOS gas Entropy = 0.000151 ( 94.964 cal/mol-k,delta= 0.043)
- original gas Free Energy = -551.495282 (-346068.511 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -551.495298 (-346068.522 kcal/mol, delta= -0.010)
- model DOS gas Free Energy = -551.495298 (-346068.521 kcal/mol, delta= -0.010)
- original sol Free Energy = -551.523398 (-346086.155 kcal/mol)
- unadjusted DOS sol Free Energy = -551.523415 (-346086.165 kcal/mol)
- model DOS sol Free Energy = -551.523414 (-346086.165 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.163708 kcal/mol ( 102.728 kcal/mol)
- model vibrational DOS enthalpy correction = 0.163751 kcal/mol ( 102.755 kcal/mol)
- vibrational DOS Entropy = 0.000041 ( 25.488 cal/mol-k)
- model vibrational DOS Entropy = 0.000041 ( 25.566 cal/mol-k)
- original gas Energy = -551.617633 (-346145.288 kcal/mol)
- original gas Enthalpy = -551.450182 (-346040.211 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -551.450149 (-346040.190 kcal/mol, delta= 0.020)
- model DOS gas Enthalpy = -551.450106 (-346040.164 kcal/mol, delta= 0.047)
- original gas Entropy = 0.000151 ( 94.921 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000153 ( 96.042 cal/mol-k,delta= 1.121)
- model DOS gas Entropy = 0.000153 ( 96.121 cal/mol-k,delta= 1.200)
- original gas Free Energy = -551.495282 (-346068.511 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -551.495782 (-346068.825 kcal/mol, delta= -0.314)
- model DOS gas Free Energy = -551.495777 (-346068.822 kcal/mol, delta= -0.310)
- original sol Free Energy = -551.523398 (-346086.155 kcal/mol)
- unadjusted DOS sol Free Energy = -551.523899 (-346086.469 kcal/mol)
- model DOS sol Free Energy = -551.523893 (-346086.465 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.163509 kcal/mol ( 102.603 kcal/mol)
- model vibrational DOS enthalpy correction = 0.164034 kcal/mol ( 102.933 kcal/mol)
- vibrational DOS Entropy = 0.000041 ( 25.595 cal/mol-k)
- model vibrational DOS Entropy = 0.000042 ( 26.575 cal/mol-k)
- original gas Energy = -551.617633 (-346145.288 kcal/mol)
- original gas Enthalpy = -551.450182 (-346040.211 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -551.450349 (-346040.315 kcal/mol, delta= -0.105)
- model DOS gas Enthalpy = -551.449824 (-346039.986 kcal/mol, delta= 0.225)
- original gas Entropy = 0.000151 ( 94.921 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000153 ( 96.149 cal/mol-k,delta= 1.228)
- model DOS gas Entropy = 0.000155 ( 97.130 cal/mol-k,delta= 2.209)
- original gas Free Energy = -551.495282 (-346068.511 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -551.496032 (-346068.982 kcal/mol, delta= -0.471)
- model DOS gas Free Energy = -551.495973 (-346068.945 kcal/mol, delta= -0.434)
- original sol Free Energy = -551.523398 (-346086.155 kcal/mol)
- unadjusted DOS sol Free Energy = -551.524149 (-346086.626 kcal/mol)
- model DOS sol Free Energy = -551.524090 (-346086.589 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.395
2 0.000 0.058
3 0.000 0.075
4 0.000 0.087
5 0.000 0.334
6 0.000 0.266
7 98.920 0.760
8 118.600 1.869
9 134.060 2.241
10 141.540 0.365
11 217.830 1.453
12 257.930 1.173
13 330.940 1.861
14 337.720 2.016
15 368.900 2.825
16 420.460 0.483
17 491.930 0.594
18 559.830 2.373
19 615.100 1.329
20 656.070 1.049
21 758.440 4.944
22 792.100 3.513
23 816.600 16.540
24 826.590 8.569
25 870.010 16.397
26 873.500 0.402
27 889.740 7.445
28 959.940 15.923
29 994.340 1.630
30 1054.900 1.208
31 1073.670 3.674
32 1138.470 2.607
33 1186.480 5.276
34 1192.090 0.981
35 1255.460 3.682
36 1289.670 3.923
37 1312.090 1.059
38 1356.720 2.448
39 1367.130 1.539
40 1388.750 3.926
41 1400.200 3.964
42 1438.810 50.391
43 1492.250 22.462
44 1509.280 26.012
45 1516.530 16.493
46 1667.370 7.823
47 1843.620 77.010
48 1887.930 67.431
49 3088.780 0.960
50 3097.950 1.779
51 3133.430 1.274
52 3151.410 0.612
53 3199.200 0.712
54 3564.750 12.737
55 3582.640 49.968
56 3604.280 99.701
57 3639.130 3.376
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = WHUUTDBJXJRKMK-VKHMYHEASA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19607 3.012 4.943 4.467 -23.169 -18.702 AB + CD --> AD + BC "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
19606 3.012 4.943 4.467 -23.169 -18.702 AB + CD --> AD + BC "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
19605 3.012 4.943 4.467 -23.169 -18.702 AB + CD --> AD + BC "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
19604 3.012 4.943 4.467 -23.169 -18.702 AB + CD --> AD + BC "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
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.