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The id(s) for emsiles = OC(=O)CC[C@@H](C(=O)O)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 25943
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 = 25943
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows-2024-8-29-19-30-185696.out-918170-2024-8-29-15:37:8 (download)
homo-restricted.cube-918170-2024-8-29-15:37:8 (download)
lumo-restricted.cube-918170-2024-8-29-15:37:8 (download)
dft-b3lyp-185696.cosmo.xyz-918170-2024-8-29-15:37:8 (download)
image_resset: api/image_reset/25943
Calculation performed by node391.local
Numbers of cpus used for calculation = 24
Calculation walltime = 5534.700000 seconds (0 days 1 hours 32 minutes 14 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 25943
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{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 = -551.835184 Hartrees
enthalpy correct.= 0.164347 Hartrees
entropy = 97.550 cal/mol-K
solvation energy = -18.004 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.396 kcal/mol
Honig cavity dispersion = 7.681 kcal/mol
ASA solvent accesible surface area = 307.222 Angstrom2
ASA solvent accesible volume = 284.220 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 1.34416
2 Stretch O1 H12 0.98117
3 Stretch C2 O3 1.20362
4 Stretch C2 C4 1.52552
5 Stretch C4 C5 1.53828
6 Stretch C4 H13 1.08760
7 Stretch C4 H14 1.08886
8 Stretch C5 C6 1.54343
9 Stretch C5 H15 1.09173
10 Stretch C5 H16 1.09287
11 Stretch C6 H7 1.09109
12 Stretch C6 C8 1.53771
13 Stretch C6 N11 1.47215
14 Stretch C8 O9 1.21267
15 Stretch C8 O10 1.32588
16 Stretch O10 H17 0.98583
17 Stretch N11 H18 1.01140
18 Stretch N11 H19 1.01107
19 Bend C2 O1 H12 110.90212
20 Bend O1 C2 O3 121.15342
21 Bend O1 C2 C4 116.15936
22 Bend O3 C2 C4 122.67617
23 Bend C2 C4 C5 112.87717
24 Bend C2 C4 H13 106.69871
25 Bend C2 C4 H14 110.38628
26 Bend C5 C4 H13 107.99697
27 Bend C5 C4 H14 110.49734
28 Bend H13 C4 H14 108.17701
29 Bend C4 C5 C6 116.90122
30 Bend C4 C5 H15 108.68223
31 Bend C4 C5 H16 108.41068
32 Bend C6 C5 H15 106.95075
33 Bend C6 C5 H16 108.37917
34 Bend H15 C5 H16 107.11686
35 Bend C5 C6 H7 108.88310
36 Bend C5 C6 C8 111.04269
37 Bend C5 C6 N11 110.05283
38 Bend H7 C6 C8 106.27505
39 Bend H7 C6 N11 111.66597
40 Bend C8 C6 N11 108.87484
41 Bend C6 C8 O9 122.92602
42 Bend C6 C8 O10 114.84243
43 Bend O9 C8 O10 122.22595
44 Bend C8 O10 H17 104.96760
45 Bend C6 N11 H18 112.01320
46 Bend C6 N11 H19 111.90995
47 Bend H18 N11 H19 107.79411
48 Dihedral O1 C2 C4 C5 -86.73016
49 Dihedral O1 C2 C4 H13 154.80046
50 Dihedral O1 C2 C4 H14 37.48210
51 Dihedral C2 C4 C5 C6 58.90735
52 Dihedral C2 C4 C5 H15 -62.20153
53 Dihedral C2 C4 C5 H16 -178.30571
54 Dihedral O3 C2 O1 H12 -175.48061
55 Dihedral O3 C2 C4 C5 92.07217
56 Dihedral O3 C2 C4 H13 -26.39721
57 Dihedral O3 C2 C4 H14 -143.71556
58 Dihedral C4 C2 O1 H12 3.34139
59 Dihedral C4 C5 C6 H7 -61.83785
60 Dihedral C4 C5 C6 C8 54.83815
61 Dihedral C4 C5 C6 N11 175.46295
62 Dihedral C5 C6 C8 O9 -70.89557
63 Dihedral C5 C6 C8 O10 108.25985
64 Dihedral C5 C6 N11 H18 138.41722
65 Dihedral C5 C6 N11 H19 17.22592
66 Dihedral C6 C5 C4 H13 176.61684
67 Dihedral C6 C5 C4 H14 -65.24396
68 Dihedral C6 C8 O10 H17 3.77146
69 Dihedral H7 C6 C5 H15 60.17696
70 Dihedral H7 C6 C5 H16 175.35895
71 Dihedral H7 C6 C8 O9 47.36984
72 Dihedral H7 C6 C8 O10 -133.47473
73 Dihedral H7 C6 N11 H18 17.37157
74 Dihedral H7 C6 N11 H19 -103.81973
75 Dihedral C8 C6 C5 H15 176.85296
76 Dihedral C8 C6 C5 H16 -67.96505
77 Dihedral C8 C6 N11 H18 -99.66167
78 Dihedral C8 C6 N11 H19 139.14703
79 Dihedral O9 C8 C6 N11 167.78597
80 Dihedral O9 C8 O10 H17 -177.06655
81 Dihedral O10 C8 C6 N11 -13.05861
82 Dihedral N11 C6 C5 H15 -62.52224
83 Dihedral N11 C6 C5 H16 52.65975
84 Dihedral H13 C4 C5 H15 55.50796
85 Dihedral H13 C4 C5 H16 -60.59622
86 Dihedral H14 C4 C5 H15 173.64716
87 Dihedral H14 C4 C5 H16 57.54297
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 25943
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{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
---------- 13.85 eV
-- -- -- -
--- -- ---
---- ----
- - - - --
--- -- ---
- - - - --
7 - - - -
- - - - --
7 - - - -
-- -- -- -
7 - - - -
6 - - - -
-- -- -- -
- - - - --
-- -- -- -
---- ---- LUMO= -0.75 eV
HOMO= -7.68 eV ++++ ++++
++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++ ++ ++ +
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-30.88 eV ++++ ++++
spin eig occ ---------------------------- restricted -30.88 2.00 restricted -30.49 2.00 restricted -28.73 2.00 restricted -28.35 2.00 restricted -24.98 2.00 restricted -22.04 2.00 restricted -19.84 2.00 restricted -18.02 2.00 restricted -17.21 2.00 restricted -16.90 2.00 restricted -15.02 2.00 restricted -14.43 2.00 restricted -14.02 2.00 restricted -13.85 2.00 restricted -13.47 2.00 restricted -13.02 2.00 restricted -12.79 2.00 restricted -12.60 2.00 restricted -12.18 2.00 restricted -11.38 2.00 restricted -11.09 2.00 restricted -10.63 2.00 restricted -10.23 2.00 restricted -9.87 2.00 restricted -9.55 2.00 restricted -9.35 2.00 restricted -8.79 2.00 restricted -8.21 2.00 restricted -7.68 2.00 restricted -0.75 0.00 restricted -0.60 0.00 restricted -0.19 0.00 restricted 0.10 0.00 restricted 0.36 0.00 restricted 0.44 0.00 restricted 1.05 0.00 restricted 1.10 0.00 restricted 1.11 0.00 restricted 1.29 0.00 restricted 1.35 0.00 restricted 1.99 0.00 restricted 2.01 0.00 restricted 2.28 0.00 restricted 2.39 0.00 restricted 2.58 0.00 restricted 2.69 0.00 restricted 2.74 0.00 restricted 2.93 0.00 restricted 3.02 0.00 restricted 3.34 0.00 restricted 3.46 0.00 restricted 3.53 0.00 restricted 3.74 0.00 restricted 3.81 0.00 restricted 3.99 0.00 restricted 4.13 0.00 restricted 4.25 0.00 restricted 4.28 0.00 restricted 4.47 0.00 restricted 4.58 0.00 restricted 4.67 0.00 restricted 5.25 0.00 restricted 5.39 0.00 restricted 5.42 0.00 restricted 5.52 0.00 restricted 5.78 0.00 restricted 5.95 0.00 restricted 6.05 0.00 restricted 6.12 0.00 restricted 6.34 0.00 restricted 6.60 0.00 restricted 6.82 0.00 restricted 6.94 0.00 restricted 7.07 0.00 restricted 7.18 0.00 restricted 7.34 0.00 restricted 7.44 0.00 restricted 7.55 0.00 restricted 7.64 0.00 restricted 7.84 0.00 restricted 8.01 0.00 restricted 8.15 0.00 restricted 8.35 0.00 restricted 8.39 0.00 restricted 8.53 0.00 restricted 8.84 0.00 restricted 9.26 0.00 restricted 9.53 0.00 restricted 9.94 0.00 restricted 10.03 0.00 restricted 10.27 0.00 restricted 10.49 0.00 restricted 10.56 0.00 restricted 10.89 0.00 restricted 11.35 0.00 restricted 11.78 0.00 restricted 12.04 0.00 restricted 12.44 0.00 restricted 12.72 0.00 restricted 13.04 0.00 restricted 13.10 0.00 restricted 13.38 0.00 restricted 13.85 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 50.99 11.00 51.00 50.00 50.87 10.87 51.00 100.00 50.34 10.34 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 = 96.338 kcal/mol ( 0.153525) vibrational contribution to enthalpy correction = 100.760 kcal/mol ( 0.160572) vibrational contribution to Entropy = 26.935 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 = 0.160574 kcal/mol ( 100.762 kcal/mol)
- model vibrational DOS enthalpy correction = 0.160582 kcal/mol ( 100.767 kcal/mol)
- vibrational DOS Entropy = 0.000043 ( 26.994 cal/mol-k)
- model vibrational DOS Entropy = 0.000043 ( 27.010 cal/mol-k)
- original gas Energy = -551.835184 (-346281.803 kcal/mol)
- original gas Enthalpy = -551.670837 (-346178.674 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -551.670834 (-346178.672 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -551.670826 (-346178.667 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000155 ( 97.550 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000156 ( 97.609 cal/mol-k,delta= 0.059)
- model DOS gas Entropy = 0.000156 ( 97.625 cal/mol-k,delta= 0.075)
- original gas Free Energy = -551.717186 (-346207.758 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -551.717211 (-346207.774 kcal/mol, delta= -0.016)
- model DOS gas Free Energy = -551.717211 (-346207.774 kcal/mol, delta= -0.016)
- original sol Free Energy = -551.745877 (-346225.762 kcal/mol)
- unadjusted DOS sol Free Energy = -551.745902 (-346225.778 kcal/mol)
- model DOS sol Free Energy = -551.745902 (-346225.778 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.160531 kcal/mol ( 100.735 kcal/mol)
- model vibrational DOS enthalpy correction = 0.160675 kcal/mol ( 100.825 kcal/mol)
- vibrational DOS Entropy = 0.000045 ( 28.103 cal/mol-k)
- model vibrational DOS Entropy = 0.000045 ( 28.401 cal/mol-k)
- original gas Energy = -551.835184 (-346281.803 kcal/mol)
- original gas Enthalpy = -551.670837 (-346178.674 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -551.670877 (-346178.699 kcal/mol, delta= -0.025)
- model DOS gas Enthalpy = -551.670733 (-346178.609 kcal/mol, delta= 0.065)
- original gas Entropy = 0.000155 ( 97.550 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000157 ( 98.718 cal/mol-k,delta= 1.168)
- model DOS gas Entropy = 0.000158 ( 99.017 cal/mol-k,delta= 1.467)
- original gas Free Energy = -551.717186 (-346207.758 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -551.717781 (-346208.132 kcal/mol, delta= -0.374)
- model DOS gas Free Energy = -551.717779 (-346208.131 kcal/mol, delta= -0.373)
- original sol Free Energy = -551.745877 (-346225.762 kcal/mol)
- unadjusted DOS sol Free Energy = -551.746472 (-346226.136 kcal/mol)
- model DOS sol Free Energy = -551.746470 (-346226.135 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.160235 kcal/mol ( 100.549 kcal/mol)
- model vibrational DOS enthalpy correction = 0.160968 kcal/mol ( 101.009 kcal/mol)
- vibrational DOS Entropy = 0.000043 ( 27.095 cal/mol-k)
- model vibrational DOS Entropy = 0.000046 ( 28.591 cal/mol-k)
- original gas Energy = -551.835184 (-346281.803 kcal/mol)
- original gas Enthalpy = -551.670837 (-346178.674 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -551.671174 (-346178.885 kcal/mol, delta= -0.212)
- model DOS gas Enthalpy = -551.670440 (-346178.425 kcal/mol, delta= 0.249)
- original gas Entropy = 0.000155 ( 97.550 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000156 ( 97.710 cal/mol-k,delta= 0.160)
- model DOS gas Entropy = 0.000158 ( 99.206 cal/mol-k,delta= 1.656)
- original gas Free Energy = -551.717186 (-346207.758 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -551.717599 (-346208.018 kcal/mol, delta= -0.259)
- model DOS gas Free Energy = -551.717576 (-346208.003 kcal/mol, delta= -0.245)
- original sol Free Energy = -551.745877 (-346225.762 kcal/mol)
- unadjusted DOS sol Free Energy = -551.746290 (-346226.021 kcal/mol)
- model DOS sol Free Energy = -551.746267 (-346226.007 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.369
2 -0.000 0.384
3 -0.000 0.201
4 -0.000 0.220
5 -0.000 0.329
6 0.000 0.117
7 68.670 1.167
8 93.390 0.750
9 108.590 1.211
10 148.990 2.280
11 199.670 1.002
12 244.140 1.163
13 265.660 2.404
14 335.000 3.423
15 339.120 0.803
16 408.020 0.420
17 474.120 0.922
18 543.810 1.842
19 594.620 0.993
20 641.570 0.689
21 733.340 3.008
22 764.870 1.165
23 800.370 2.117
24 833.200 10.667
25 855.960 3.676
26 865.060 17.618
27 902.380 13.630
28 931.600 15.322
29 972.580 1.343
30 1031.100 0.377
31 1047.570 3.681
32 1095.910 4.169
33 1171.090 6.771
34 1180.490 2.032
35 1244.970 2.582
36 1263.870 5.514
37 1306.700 0.851
38 1345.180 2.027
39 1369.330 4.969
40 1379.900 1.765
41 1391.590 1.601
42 1423.010 39.739
43 1436.240 82.978
44 1500.080 2.201
45 1505.810 1.582
46 1667.460 7.545
47 1782.500 70.582
48 1819.840 57.853
49 3023.630 3.777
50 3048.610 1.436
51 3062.450 1.144
52 3070.680 3.590
53 3116.530 2.162
54 3420.460 54.360
55 3468.260 112.435
56 3524.660 0.335
57 3599.250 2.706
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.