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 = NC(=O)CC[C@@H](C(=O)O)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 25385
Use id=% instead of esmiles to print other entries.
mformula = C5H10N2O3
iupac = (2S)-2,5-diamino-5-oxopentanoic acid
PubChem = 5961
PubChem LCSS = 5961
cas = 56-85-9
kegg = C00064 D00015
synonyms = L-glutamine; glutamine; Levoglutamide; 56-85-9; Stimulina; Cebrogen; L-(+)-Glutamine; glumin; Levoglutamid; Glavamin; Glutamic acid amide; L-Glutamide; glutamic acid 5-amide; 2-aminoglutaramic acid; (S)-2,5-Diamino-5-oxopentanoic acid; L-2-Aminoglutaramidic acid; Miglu-P; L-Glutamic acid gamma-amide; Polyglutamine; L-2-Aminoglutaramic acid; L-Glutamic acid 5-amide; Glumin (amino acid); L-Glutamin; Glutamine (VAN); Levoglutamida; Levoglutamidum; Levoglutamina; Saforis; H-Gln-OH; (2S)-2-amino-4-carbamoylbutanoic acid; L-Glutamid; 2-Aminoglutaramic acid, L-; gamma-Glutamine; GLUTAMINE, L-; Glutamine-S; Levoglutamidum [INN-Latin]; Pentanoic acid, 2,5-diamino-5-oxo-, (S)-; Levoglutamida [INN-Spanish]; FEMA No. 3684; (2S)-2,5-diamino-5-oxopentanoic acid; 2,5-Diamino-5-oxopentanoic acid, (S)-; AI3-24392; L-Glutaminsaeure-5-amid; NSC 27421; CHEMBL930; BRN 1723797; Nutrestore; UNII-0RH81L854J; CHEBI:18050; ZDXPYRJPNDTMRX-VKHMYHEASA-N; Glutamine (USP); Glutamine [USP]; (S)-2,5-Diamino-5-oxopentanoate; (2S)-2-amino-4-carbamoylbutanoate; EINECS 200-292-1; L-Glutamine solution; (2S)-2,5-diamino-5-oxopentanoate; Levoglutamide [DCF:INN]; .gamma.-Glutamine; gln; GLUTAMINE (D); L-Glutamic acid .gamma.-amide; Poly(glutamine); Glutamine Express; 1wdn; (S)-glutamine; [3H]glutamine; Nutrestore (TN); L-Glutamine Power; [14C]glutamine; [3H]-glutamine; [14C]-glutamine; Glutamine [USAN]; Glutamine Fuel Mega; AmbotzHAA1083; Glutamine Fuel Powder; L-Alanyl-L-glutamide; L-Glutamine [JAN]; S1749_Selleck; Spectrum_000131; L-Glutaminsaure-5-amid; SpecPlus_000380; L-Glutamine (JP16); GLUTAMINE (L); L-Glutamine, homopolymer; Spectrum2_001377; Spectrum3_001416; Spectrum4_001709; Spectrum5_000418; bmse000038; bmse001014; AC1L1LI9; AC1Q4U8A; SCHEMBL7453; Lopac0_000549; BSPBio_003092; GTPL723; KBioGR_002038; KBioSS_000591; KSC269S9J; DivK1c_006476; G2150_SIGMA; G3126_SIGMA; G5792_SIGMA; G6392_SIGMA; G7513_SIGMA; G8540_SIGMA; SPECTRUM1500987; S(+)-Glutamic acid 5-amide; SPBio_001334; Glutamine Fuel Mega (Twinlab); L-[3,4-3H(N)]glutamine; AC1Q5J69; AES-14; CCRIS 9428; GTPL4633; GTPL4634; L-Glutamine-13C5, 15N2; 49419_FLUKA; 49419_SIGMA; BDBM18121; CTK1G9994; Glutamine Fuel Powder (Twinlab); HMDB00641; KBio1_001420; KBio2_000591; KBio2_003159; KBio2_005727; KBio3_002312; 0RH81L854J; HMS3261N19; HMS3264C03; Pharmakon1600-01300018; Pharmakon1600-01500987; 26700-71-0; HY-N0390; ZINC1532526; Tox21_500549; ANW-32592; AR-1J3173; CCG-38853; EBD968977; MFCD00008044; MFCD00133046; NSC759628; NSC760081; AKOS015854078; (S)-2-Amino-4-carbamoyl-butyric acid; AM81759; CS-1947; DB00130; DB02174; Glutamine-Supplied by Selleck Chemicals; LP00549; MCULE-8718820108; NE10548; NSC-759628; NSC-760081; RP21049; RTC-066534; SDCCGMLS-0066691.P001; L-Glutamine Power (Champion Nutrition); NCGC00093936-01; NCGC00093936-02; NCGC00093936-03; NCGC00093936-04; NCGC00093936-05; NCGC00261234-01; AJ-26776; AK-81265; AM003938; AM027431; BP-13284; BT000151; KB-53212; KB-77550; LS-71898; AB0004431; AB1002635; Earthlink Science Glutamine Chews Chocolate; ST2407066; TC-066534; EU-0100549; G0063; C00064; D00015; G 3126; M02960; 16575-EP2269996A1; 16575-EP2270004A1; 16575-EP2275412A1; 16575-EP2277861A1; 16575-EP2277876A1; 16575-EP2281563A1; 16575-EP2281815A1; 16575-EP2281824A1; 16575-EP2284157A1; 16575-EP2284171A1; 16575-EP2286812A1; 16575-EP2289876A1; 16575-EP2289883A1; 16575-EP2289892A1; 16575-EP2289893A1; 16575-EP2292611A1; 16575-EP2292614A1; 16575-EP2295055A2; 16575-EP2295401A2; 16575-EP2295411A1; 16575-EP2295416A2; 16575-EP2295417A1; 16575-EP2295429A1; 16575-EP2298312A1; 16575-EP2298748A2; 16575-EP2298780A1; 16575-EP2301533A1; 16575-EP2301940A1; 16575-EP2302382A2; 16575-EP2302383A2; 16575-EP2305640A2; 16575-EP2305652A2; 16575-EP2305663A1; 16575-EP2305688A1; 16575-EP2305689A1; 16575-EP2305695A2; 16575-EP2305696A2; 16575-EP2305697A2; 16575-EP2305698A2; 16575-EP2308844A2; 16575-EP2308845A2; 16575-EP2308846A2; 16575-EP2311453A1; 16575-EP2311806A2; 16575-EP2316459A1; 29474-EP2272827A1; 29474-EP2277867A2; 29474-EP2280003A2; 29474-EP2292088A1; 29474-EP2292611A1; 29474-EP2295410A1; 29474-EP2301939A1; 29474-EP2311842A2; AB00173347-03; (3S)-3-AMINO-1-CARBAMOYL-3-CARBOXYPROPYL; 141066-EP2269996A1; 141066-EP2292625A1; 4-04-00-03038 (Beilstein Handbook Reference); Glutamine Express (Genetic Evolutionary Nutrition); 7FBA778C-D6B8-495C-BFE7-1CB8EC4ABEAB; I14-2733; Q-100459; BRD-K83896451-001-01-8; Earthlink Science Glutamine Chews Chocolate (Amerifit); (S)-2,5-Diamino-5-oxopentanoic acid; L-Glutamic acid 5-amide; UNII-5L555N1902 component ZDXPYRJPNDTMRX-VKHMYHEASA-N; Proteinogene aminos?uren und stereoisomer D-formen und ihre salze mit gegenionen der WGK 1; 184161-19-1; 32640-56-5
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 = 25385
NWOutput = Link to NWChem Output (download)
Datafiles:
nwchemarrows.out-436567-2017-11-12-10:37:1 (download)
lumo-restricted.cube-436567-2017-11-12-10:37:1 (download)
homo-restricted.cube-436567-2017-11-12-10:37:1 (download)
mo_orbital_nwchemarrows.out-357527-2018-1-13-8:37:1 (download)
image_resset: api/image_reset/25385
Calculation performed by g151
Numbers of cpus used for calculation = 32
Calculation walltime = 3757.900000 seconds (0 days 1 hours 2 minutes 37 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 25385
iupac = (2S)-2,5-diamino-5-oxopentanoic acid
mformula = C5H10N2O3
inchi = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
inchikey = ZDXPYRJPNDTMRX-VKHMYHEASA-N
esmiles = NC(=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 = -531.963175 Hartrees
enthalpy correct.= 0.176284 Hartrees
entropy = 101.520 cal/mol-K
solvation energy = -16.645 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.455 kcal/mol
Honig cavity dispersion = 7.973 kcal/mol
ASA solvent accesible surface area = 318.906 Angstrom2
ASA solvent accesible volume = 291.740 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 C2 1.35938
2 Stretch N1 H12 1.00572
3 Stretch N1 H13 1.00364
4 Stretch C2 O3 1.22412
5 Stretch C2 C4 1.52148
6 Stretch C4 C5 1.53491
7 Stretch C4 H14 1.09316
8 Stretch C4 H15 1.09234
9 Stretch C5 C6 1.54187
10 Stretch C5 H16 1.08887
11 Stretch C5 H17 1.09038
12 Stretch C6 H7 1.09203
13 Stretch C6 C8 1.54470
14 Stretch C6 N11 1.47155
15 Stretch C8 O9 1.20516
16 Stretch C8 O10 1.33456
17 Stretch O10 H18 0.98995
18 Stretch N11 H19 1.00978
19 Stretch N11 H20 1.01782
20 Bend C2 N1 H12 118.28118
21 Bend C2 N1 H13 121.93788
22 Bend H12 N1 H13 118.76156
23 Bend N1 C2 O3 121.11691
24 Bend N1 C2 C4 114.96109
25 Bend O3 C2 C4 123.92035
26 Bend C2 C4 C5 116.14372
27 Bend C2 C4 H14 108.12981
28 Bend C2 C4 H15 107.68320
29 Bend C5 C4 H14 110.31046
30 Bend C5 C4 H15 108.69717
31 Bend H14 C4 H15 105.30706
32 Bend C4 C5 C6 117.28661
33 Bend C4 C5 H16 106.85819
34 Bend C4 C5 H17 109.86455
35 Bend C6 C5 H16 106.66856
36 Bend C6 C5 H17 108.38023
37 Bend H16 C5 H17 107.31977
38 Bend C5 C6 H7 106.60657
39 Bend C5 C6 C8 110.72591
40 Bend C5 C6 N11 116.60306
41 Bend H7 C6 C8 104.35443
42 Bend H7 C6 N11 108.24185
43 Bend C8 C6 N11 109.52808
44 Bend C6 C8 O9 123.13118
45 Bend C6 C8 O10 113.54007
46 Bend O9 C8 O10 123.32676
47 Bend C8 O10 H18 103.96104
48 Bend C6 N11 H19 111.52439
49 Bend C6 N11 H20 110.58557
50 Bend H19 N11 H20 108.27054
51 Dihedral N1 C2 C4 C5 -166.15860
52 Dihedral N1 C2 C4 H14 69.25978
53 Dihedral N1 C2 C4 H15 -44.06533
54 Dihedral C2 C4 C5 C6 -79.11152
55 Dihedral C2 C4 C5 H16 161.31391
56 Dihedral C2 C4 C5 H17 45.19505
57 Dihedral O3 C2 N1 H12 6.30075
58 Dihedral O3 C2 N1 H13 174.60368
59 Dihedral O3 C2 C4 C5 13.37836
60 Dihedral O3 C2 C4 H14 -111.20326
61 Dihedral O3 C2 C4 H15 135.47163
62 Dihedral C4 C2 N1 H12 -174.14806
63 Dihedral C4 C2 N1 H13 -5.84514
64 Dihedral C4 C5 C6 H7 -165.69428
65 Dihedral C4 C5 C6 C8 -52.77336
66 Dihedral C4 C5 C6 N11 73.32850
67 Dihedral C5 C6 C8 O9 -44.24147
68 Dihedral C5 C6 C8 O10 136.25725
69 Dihedral C5 C6 N11 H19 103.38013
70 Dihedral C5 C6 N11 H20 -17.15893
71 Dihedral C6 C5 C4 H14 44.34367
72 Dihedral C6 C5 C4 H15 159.33206
73 Dihedral C6 C8 O10 H18 -1.73197
74 Dihedral H7 C6 C5 H16 -46.01927
75 Dihedral H7 C6 C5 H17 69.25528
76 Dihedral H7 C6 C8 O9 70.10498
77 Dihedral H7 C6 C8 O10 -109.39629
78 Dihedral H7 C6 N11 H19 -16.72724
79 Dihedral H7 C6 N11 H20 -137.26629
80 Dihedral C8 C6 C5 H16 66.90165
81 Dihedral C8 C6 C5 H17 -177.82380
82 Dihedral C8 C6 N11 H19 -129.92256
83 Dihedral C8 C6 N11 H20 109.53838
84 Dihedral O9 C8 C6 N11 -174.19877
85 Dihedral O9 C8 O10 H18 178.76787
86 Dihedral O10 C8 C6 N11 6.29995
87 Dihedral N11 C6 C5 H16 -166.99649
88 Dihedral N11 C6 C5 H17 -51.72194
89 Dihedral H14 C4 C5 H16 -75.23089
90 Dihedral H14 C4 C5 H17 168.65024
91 Dihedral H15 C4 C5 H16 39.75750
92 Dihedral H15 C4 C5 H17 -76.36136
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 25385
iupac = (2S)-2,5-diamino-5-oxopentanoic acid
mformula = C5H10N2O3
InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
smiles = NC(=O)CC[C@@H](C(=O)O)N
esmiles = NC(=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
---- ---- 13.69 eV
--- -- ---
----------
--- -- ---
--- -- ---
-- -- -- -
6 - - - -
6 - - - -
6 - - - -
- - - - --
7 - - - -
6 - - - -
7 - - - -
-- -- -- -
- - - - --
- - - - --
---------- LUMO= -0.55 eV
HOMO= -7.22 eV ++++++++++
++++ ++++
++++ ++++
++++ ++++
++++ ++++
++++ ++++
++++ ++++
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++++ ++++
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-30.49 eV ++++++++++
spin eig occ ---------------------------- restricted -30.49 2.00 restricted -29.01 2.00 restricted -28.37 2.00 restricted -25.03 2.00 restricted -24.62 2.00 restricted -21.70 2.00 restricted -19.70 2.00 restricted -17.80 2.00 restricted -16.65 2.00 restricted -16.09 2.00 restricted -14.94 2.00 restricted -14.48 2.00 restricted -14.01 2.00 restricted -13.58 2.00 restricted -13.44 2.00 restricted -12.91 2.00 restricted -12.60 2.00 restricted -12.06 2.00 restricted -11.95 2.00 restricted -11.39 2.00 restricted -10.79 2.00 restricted -10.32 2.00 restricted -9.90 2.00 restricted -9.71 2.00 restricted -9.27 2.00 restricted -8.59 2.00 restricted -8.00 2.00 restricted -7.89 2.00 restricted -7.22 2.00 restricted -0.55 0.00 restricted -0.25 0.00 restricted -0.18 0.00 restricted 0.13 0.00 restricted 0.34 0.00 restricted 0.50 0.00 restricted 0.78 0.00 restricted 0.96 0.00 restricted 1.19 0.00 restricted 1.28 0.00 restricted 1.49 0.00 restricted 1.65 0.00 restricted 1.81 0.00 restricted 2.32 0.00 restricted 2.36 0.00 restricted 2.55 0.00 restricted 2.63 0.00 restricted 2.69 0.00 restricted 2.86 0.00 restricted 3.16 0.00 restricted 3.19 0.00 restricted 3.29 0.00 restricted 3.36 0.00 restricted 3.55 0.00 restricted 3.68 0.00 restricted 3.82 0.00 restricted 3.92 0.00 restricted 4.04 0.00 restricted 4.36 0.00 restricted 4.42 0.00 restricted 4.70 0.00 restricted 4.73 0.00 restricted 4.83 0.00 restricted 5.05 0.00 restricted 5.11 0.00 restricted 5.18 0.00 restricted 5.57 0.00 restricted 5.66 0.00 restricted 5.86 0.00 restricted 5.95 0.00 restricted 6.09 0.00 restricted 6.17 0.00 restricted 6.23 0.00 restricted 6.44 0.00 restricted 6.56 0.00 restricted 6.91 0.00 restricted 7.17 0.00 restricted 7.30 0.00 restricted 7.40 0.00 restricted 7.50 0.00 restricted 7.70 0.00 restricted 7.78 0.00 restricted 7.95 0.00 restricted 8.15 0.00 restricted 8.24 0.00 restricted 8.40 0.00 restricted 8.53 0.00 restricted 8.67 0.00 restricted 8.83 0.00 restricted 9.13 0.00 restricted 9.20 0.00 restricted 9.33 0.00 restricted 9.98 0.00 restricted 10.20 0.00 restricted 10.38 0.00 restricted 10.62 0.00 restricted 11.19 0.00 restricted 11.32 0.00 restricted 11.76 0.00 restricted 12.49 0.00 restricted 12.72 0.00 restricted 12.83 0.00 restricted 13.37 0.00 restricted 13.69 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 0 Number of lowest frequencies = 12 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 54.00 12.01 54.00 50.00 53.66 11.66 54.00 100.00 53.11 11.11 54.00 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 = 103.385 kcal/mol ( 0.164755) vibrational contribution to enthalpy correction = 108.251 kcal/mol ( 0.172509) vibrational contribution to Entropy = 30.811 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 = 0.172512 kcal/mol ( 108.253 kcal/mol)
- model vibrational DOS enthalpy correction = 0.172511 kcal/mol ( 108.252 kcal/mol)
- vibrational DOS Entropy = 0.000049 ( 30.929 cal/mol-k)
- model vibrational DOS Entropy = 0.000049 ( 30.925 cal/mol-k)
- original gas Energy = -531.963175 (-333811.929 kcal/mol)
- original gas Enthalpy = -531.786891 (-333701.309 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -531.786888 (-333701.308 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -531.786889 (-333701.309 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000162 ( 101.520 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000162 ( 101.638 cal/mol-k,delta= 0.118)
- model DOS gas Entropy = 0.000162 ( 101.635 cal/mol-k,delta= 0.115)
- original gas Free Energy = -531.835126 (-333731.578 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -531.835179 (-333731.611 kcal/mol, delta= -0.033)
- model DOS gas Free Energy = -531.835179 (-333731.611 kcal/mol, delta= -0.033)
- original sol Free Energy = -531.861652 (-333748.223 kcal/mol)
- unadjusted DOS sol Free Energy = -531.861706 (-333748.256 kcal/mol)
- model DOS sol Free Energy = -531.861706 (-333748.256 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.172298 kcal/mol ( 108.119 kcal/mol)
- model vibrational DOS enthalpy correction = 0.172675 kcal/mol ( 108.355 kcal/mol)
- vibrational DOS Entropy = 0.000050 ( 31.149 cal/mol-k)
- model vibrational DOS Entropy = 0.000051 ( 31.940 cal/mol-k)
- original gas Energy = -531.963175 (-333811.929 kcal/mol)
- original gas Enthalpy = -531.786891 (-333701.309 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -531.787102 (-333701.442 kcal/mol, delta= -0.132)
- model DOS gas Enthalpy = -531.786725 (-333701.205 kcal/mol, delta= 0.104)
- original gas Entropy = 0.000162 ( 101.520 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000162 ( 101.858 cal/mol-k,delta= 0.338)
- model DOS gas Entropy = 0.000164 ( 102.649 cal/mol-k,delta= 1.129)
- original gas Free Energy = -531.835126 (-333731.578 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -531.835497 (-333731.811 kcal/mol, delta= -0.233)
- model DOS gas Free Energy = -531.835497 (-333731.810 kcal/mol, delta= -0.233)
- original sol Free Energy = -531.861652 (-333748.223 kcal/mol)
- unadjusted DOS sol Free Energy = -531.862024 (-333748.456 kcal/mol)
- model DOS sol Free Energy = -531.862023 (-333748.456 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.171984 kcal/mol ( 107.922 kcal/mol)
- model vibrational DOS enthalpy correction = 0.172980 kcal/mol ( 108.546 kcal/mol)
- vibrational DOS Entropy = 0.000046 ( 29.042 cal/mol-k)
- model vibrational DOS Entropy = 0.000049 ( 31.009 cal/mol-k)
- original gas Energy = -531.963175 (-333811.929 kcal/mol)
- original gas Enthalpy = -531.786891 (-333701.309 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -531.787416 (-333701.639 kcal/mol, delta= -0.330)
- model DOS gas Enthalpy = -531.786420 (-333701.014 kcal/mol, delta= 0.295)
- original gas Entropy = 0.000162 ( 101.520 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000159 ( 99.751 cal/mol-k,delta= -1.769)
- model DOS gas Entropy = 0.000162 ( 101.718 cal/mol-k,delta= 0.198)
- original gas Free Energy = -531.835126 (-333731.578 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -531.834811 (-333731.380 kcal/mol, delta= 0.198)
- model DOS gas Free Energy = -531.834750 (-333731.342 kcal/mol, delta= 0.236)
- original sol Free Energy = -531.861652 (-333748.223 kcal/mol)
- unadjusted DOS sol Free Energy = -531.861337 (-333748.025 kcal/mol)
- model DOS sol Free Energy = -531.861276 (-333747.987 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.071
2 -0.000 0.076
3 -0.000 0.413
4 0.000 0.173
5 0.000 0.048
6 0.000 0.127
7 43.300 1.338
8 60.310 1.508
9 91.210 1.139
10 154.910 2.679
11 196.090 1.688
12 226.230 0.940
13 262.270 41.695
14 299.450 3.656
15 368.630 3.860
16 388.050 1.644
17 420.400 1.137
18 480.460 1.114
19 519.990 0.504
20 538.070 0.484
21 582.340 0.102
22 613.500 3.389
23 648.330 1.467
24 751.380 0.606
25 774.390 2.457
26 843.450 1.468
27 877.460 3.828
28 930.520 5.082
29 940.630 20.787
30 972.790 14.886
31 1035.000 0.608
32 1058.200 6.660
33 1103.390 0.355
34 1135.990 1.542
35 1207.500 2.305
36 1212.740 2.932
37 1225.210 2.432
38 1287.480 20.165
39 1304.520 3.297
40 1343.000 6.642
41 1395.760 4.590
42 1407.510 1.793
43 1424.880 14.385
44 1446.240 78.740
45 1474.020 3.005
46 1477.950 4.537
47 1630.880 22.756
48 1682.210 15.724
49 1728.790 57.867
50 1817.800 72.308
51 3038.030 0.700
52 3044.170 3.910
53 3056.470 1.156
54 3067.770 4.263
55 3097.980 2.496
56 3336.320 76.492
57 3436.950 41.936
58 3581.270 8.387
59 3593.690 10.723
60 3717.690 8.927
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ZDXPYRJPNDTMRX-VKHMYHEASA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19608 -210.967 -203.705 -196.092 209.210 13.118 A + B --> AB "NC(=O)CC[C@H](N)C(=O)O xc{m06-2x} + [H+] xc{m06-2x} --> N[C@@H](CCC([NH3+])=O)C(=O)O xc{m06-2x}"
19603 -211.889 -205.125 -196.674 209.680 13.006 A + B --> AB "NC(=O)CC[C@H](N)C(=O)O + [H+] --> N[C@@H](CCC([NH3+])=O)C(=O)O"
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.