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 = NC(=O)CC[C@@H](C(=O)O)N theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 41923
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; L-(+)-Glutamine; Glutamic acid amide; Stimulina; Cebrogen; glumin; Levoglutamid; Glavamin; glutamic acid 5-amide; L-Glutamide; (S)-2,5-Diamino-5-oxopentanoic acid; Miglu-P; L-2-Aminoglutaramidic acid; L-Glutamic acid gamma-amide; Glumin (amino acid); H-Gln-OH; 2-aminoglutaramic acid; Glutamine (VAN); Polyglutamine; Saforis; L-2-Aminoglutaramic acid; L-Glutamin; L-Glutamic acid 5-amide; Levoglutamida; Levoglutamidum; Nutrestore; (2S)-2-amino-4-carbamoylbutanoic acid; 2-Aminoglutaramic acid, L-; Levoglutamidum [INN-Latin]; Levoglutamida [INN-Spanish]; FEMA No. 3684; Levoglutamina; Pentanoic acid, 2,5-diamino-5-oxo-, (S)-; (2S)-2,5-diamino-5-oxopentanoic acid; GLUTAMINE, L-; Glutamine-S; L-Glutamid; 2,5-Diamino-5-oxopentanoic acid, (S)-; AI3-24392; Glutamine [USP]; NSC 27421; UNII-0RH81L854J; BRN 1723797; L-Glutaminsaeure-5-amid; EINECS 200-292-1; CHEMBL930; CHEBI:18050; ZDXPYRJPNDTMRX-VKHMYHEASA-N; Glutamine (USP); MFCD00008044; AK-81265; Levoglutamide [DCF:INN]; gln; gamma-Glutamine; Q-100459; .gamma.-Glutamine; Poly(glutamine); Glutamine [USAN]; GLUTAMINE (D); L-Glutamic acid .gamma.-amide; laevo-glutamine; CCRIS 9428; Glutamine Express; 1wdn; (S)-glutamine; [3H]glutamine; Nutrestore (TN); L-Glutamine Power; S(+)Glutamine; [14C]glutamine; [3H]-glutamine; L-Glutamine Powder; Cebrogen, Stimulina; [14C]-glutamine; 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 (JP17); GLUTAMINE (L); L-Glutamine, homopolymer; Spectrum2_001377; Spectrum3_001416; Spectrum4_001709; Spectrum5_000418; L-Glutamine, 98.5%; bmse000038; bmse001014; AC1L1LI9; AC1Q4U8A; SCHEMBL7453; Lopac0_000549; BSPBio_003092; GTPL723; KBioGR_002038; KBioSS_000591; 4-04-00-03038 (Beilstein Handbook Reference); KSC269S9J; DivK1c_006476; L-Glutamine, 99% 50g; SPECTRUM1500987; N-(2)-L-alanyl-L-glutamine; S(+)-Glutamic acid 5-amide; SPBio_001334; Glutamine Fuel Mega (Twinlab); L-[3,4-3H(N)]glutamine; AC1Q5J69; AES-14; GTPL4633; GTPL4634; L-Glutamine-13C5, 15N2; DTXSID1023100; BDBM18121; CTK1G9994; Glutamine Fuel Powder (Twinlab); HMDB00641; KBio1_001420; KBio2_000591; KBio2_003159; KBio2_005727; KBio3_002312; BIG0708; ZX-AFC000723; 0RH81L854J; HMS3261N19; HMS3264C03; L-Glutamine, Cell Culture Reagent; Pharmakon1600-01300018; Pharmakon1600-01500987; (S)-2,5-Diamino-5-oxopentanoate; HY-N0390; ZINC1532526; (2S)-2-amino-4-carbamoylbutanoate; Tox21_500549; ANW-32592; AR-1J3173; CCG-38853; EBD968977; GE7036; GM6582; NSC759628; NSC760081; AKOS015854078; (S)-2-Amino-4-carbamoyl-butyric acid; AM81759; CS-1947; DB00130; DB02174; FCH2590399; 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; 26700-71-0; ACM184161191; AJ-26776; AM003938; AM027431; BBV-38357715; BP-13284; BT000151; KB-53212; KB-77550; LS-71898; AB0004431; AB1002635; Earthlink Science Glutamine Chews Chocolate; L-Glutamine, BioUltra, >=99.5% (NT); ST2407066; TC-066534; EU-0100549; G0063; L-Glutamine, SAJ special grade, >=99.0%; EN300-52640; 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; AB00173347_04; L-Glutamine, ReagentPlus(R), >=99% (HPLC); L-Glutamine, Vetec(TM) reagent grade, >=99%; (3S)-3-AMINO-1-CARBAMOYL-3-CARBOXYPROPYL; 141066-EP2269996A1; 141066-EP2292625A1; Glutamine Express (Genetic Evolutionary Nutrition); 7FBA778C-D6B8-495C-BFE7-1CB8EC4ABEAB; I14-2733; BRD-K83896451-001-01-8; Earthlink Science Glutamine Chews Chocolate (Amerifit); F0001-1471; L-Glutamine, certified reference material, TraceCERT(R); (S)-2,5-Diamino-5-oxopentanoic acid; L-Glutamic acid 5-amide; Glutamine, United States Pharmacopeia (USP) Reference Standard; UNII-5L555N1902 component ZDXPYRJPNDTMRX-VKHMYHEASA-N; L-Glutamine, gamma-irradiated, BioXtra, suitable for cell culture; L-Glutamine, pharmaceutical secondary standard; traceable to USP; L-Glutamine Solution 200 mM, 29.23 mg/mL in saline, solution, suitable for cell culture; L-Glutamine solution, 200 mM, Hybri-Max(TM), sterile-filtered, suitable for hybridoma; Proteinogene aminos?uren und stereoisomer D-formen und ihre salze mit gegenionen der WGK 1; 184161-19-1; 32640-56-5; L-Glutamine solution, 200 mM, solution, sterile-filtered, BioXtra, suitable for cell culture; L-Glutamine, meets USP testing specifications, cell culture tested, 99.0-101.0%, from non-animal source; L-Glutamine, PharmaGrade, Ajinomoto, USP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production, suitable for cell culture
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 = 41923
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2017-4-8-10:56:50 (download)
homo-restricted.cube-2017-4-8-10:56:50 (download)
image_resset: api/image_reset/41923
Calculation performed by arrow4
Numbers of cpus used for calculation = 32
Calculation walltime = 11019.600000 seconds (0 days 3 hours 3 minutes 39 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 41923
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{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -102.337265 Hartrees
enthalpy correct.= 0.174597 Hartrees
entropy = 93.501 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.435 kcal/mol
Honig cavity dispersion = 7.875 kcal/mol
ASA solvent accesible surface area = 315.017 Angstrom2
ASA solvent accesible volume = 288.704 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 C1 C2 1.53275
2 Stretch C1 C6 1.53532
3 Stretch C1 H11 1.08256
4 Stretch C1 H12 1.08426
5 Stretch C2 C3 1.50738
6 Stretch C2 H13 1.08276
7 Stretch C2 H14 1.08261
8 Stretch C3 O4 1.23133
9 Stretch C3 N5 1.34833
10 Stretch N5 H15 0.99470
11 Stretch N5 H16 0.99787
12 Stretch C6 C7 1.53694
13 Stretch C6 N10 1.45215
14 Stretch C6 H17 1.08330
15 Stretch C7 O8 1.20473
16 Stretch C7 O9 1.34022
17 Stretch O9 H18 0.98186
18 Stretch N10 H19 1.00770
19 Stretch N10 H20 1.00416
20 Bend C2 C1 C6 117.11134
21 Bend C2 C1 H11 110.16700
22 Bend C2 C1 H12 107.89444
23 Bend C6 C1 H11 106.63216
24 Bend C6 C1 H12 107.91119
25 Bend H11 C1 H12 106.64702
26 Bend C1 C2 C3 112.77355
27 Bend C1 C2 H13 110.19928
28 Bend C1 C2 H14 108.71710
29 Bend C3 C2 H13 107.07300
30 Bend C3 C2 H14 110.75507
31 Bend H13 C2 H14 107.17172
32 Bend C2 C3 O4 122.17315
33 Bend C2 C3 N5 116.75344
34 Bend O4 C3 N5 121.06326
35 Bend C3 N5 H15 121.99015
36 Bend C3 N5 H16 118.93022
37 Bend H15 N5 H16 119.07641
38 Bend C1 C6 C7 110.29691
39 Bend C1 C6 N10 108.31380
40 Bend C1 C6 H17 108.70606
41 Bend C7 C6 N10 112.72889
42 Bend C7 C6 H17 108.61289
43 Bend N10 C6 H17 108.08779
44 Bend C6 C7 O8 122.11700
45 Bend C6 C7 O9 116.43353
46 Bend O8 C7 O9 121.43817
47 Bend C7 O9 H18 110.71854
48 Bend C6 N10 H19 108.46244
49 Bend C6 N10 H20 109.89845
50 Bend H19 N10 H20 105.85140
51 Dihedral C1 C2 C3 O4 -73.26267
52 Dihedral C1 C2 C3 N5 105.58890
53 Dihedral C1 C6 C7 O8 96.59353
54 Dihedral C1 C6 C7 O9 -82.19946
55 Dihedral C1 C6 N10 H19 -81.37750
56 Dihedral C1 C6 N10 H20 163.33909
57 Dihedral C2 C1 C6 C7 57.12211
58 Dihedral C2 C1 C6 N10 -179.07457
59 Dihedral C2 C1 C6 H17 -61.85841
60 Dihedral C2 C3 N5 H15 1.19616
61 Dihedral C2 C3 N5 H16 -178.14515
62 Dihedral C3 C2 C1 C6 56.24096
63 Dihedral C3 C2 C1 H11 -65.80476
64 Dihedral C3 C2 C1 H12 178.13690
65 Dihedral O4 C3 C2 H13 48.11521
66 Dihedral O4 C3 C2 H14 164.64551
67 Dihedral O4 C3 N5 H15 -179.93866
68 Dihedral O4 C3 N5 H16 0.72004
69 Dihedral N5 C3 C2 H13 -133.03322
70 Dihedral N5 C3 C2 H14 -16.50292
71 Dihedral C6 C1 C2 H13 -63.34550
72 Dihedral C6 C1 C2 H14 179.47340
73 Dihedral C6 C7 O9 H18 2.20925
74 Dihedral C7 C6 C1 H11 -179.01783
75 Dihedral C7 C6 C1 H12 -64.76514
76 Dihedral C7 C6 N10 H19 40.95332
77 Dihedral C7 C6 N10 H20 -74.33009
78 Dihedral O8 C7 C6 N10 -24.61549
79 Dihedral O8 C7 C6 H17 -144.36921
80 Dihedral O8 C7 O9 H18 -176.59257
81 Dihedral O9 C7 C6 N10 156.59152
82 Dihedral O9 C7 C6 H17 36.83780
83 Dihedral N10 C6 C1 H11 -55.21451
84 Dihedral N10 C6 C1 H12 59.03818
85 Dihedral H11 C1 C2 H13 174.60879
86 Dihedral H11 C1 C2 H14 57.42768
87 Dihedral H11 C1 C6 H17 62.00165
88 Dihedral H12 C1 C2 H13 58.55044
89 Dihedral H12 C1 C2 H14 -58.63066
90 Dihedral H12 C1 C6 H17 176.25434
91 Dihedral H17 C6 N10 H19 161.00987
92 Dihedral H17 C6 N10 H20 45.72646
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 41923
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{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 0.32 eV
--- -- ---
----------
---- ---- LUMO= -1.55 eV
HOMO= -5.64 eV ++++++++++
++++++++++
++++++++++
++++ ++++
++++ ++++
++++ ++++
++++++++++
++++++++++
++++ ++++
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-27.18 eV ++++++++++
spin eig occ ---------------------------- restricted -5.64 2.00 restricted -6.15 2.00 restricted -6.79 2.00 restricted -7.28 2.00 restricted -7.47 2.00 restricted -8.66 2.00 restricted -8.82 2.00 restricted -9.21 2.00 restricted -9.44 2.00 restricted -10.01 2.00 restricted -10.22 2.00 restricted -10.68 2.00 restricted -10.85 2.00 restricted -11.22 2.00 restricted -11.55 2.00 restricted -12.36 2.00 restricted -12.63 2.00 restricted -13.21 2.00 restricted -14.23 2.00 restricted -14.79 2.00 restricted -15.31 2.00 restricted -16.10 2.00 restricted -17.80 2.00 restricted -20.11 2.00 restricted -22.37 2.00 restricted -23.59 2.00 restricted -25.06 2.00 restricted -26.79 2.00 restricted -27.18 2.00 restricted 0.32 0.00 restricted 0.22 0.00 restricted 0.04 0.00 restricted -0.19 0.00 restricted -0.36 0.00 restricted -0.71 0.00 restricted -1.20 0.00 restricted -1.55 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 0 Number of lowest frequencies = 11 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 53.99 11.00 54.00 50.00 53.94 10.94 54.00 100.00 53.64 10.64 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 = 103.125 kcal/mol ( 0.164341) vibrational contribution to enthalpy correction = 107.192 kcal/mol ( 0.170822) vibrational contribution to Entropy = 22.923 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 = 0.170824 kcal/mol ( 107.194 kcal/mol)
- model vibrational DOS enthalpy correction = 0.170832 kcal/mol ( 107.199 kcal/mol)
- vibrational DOS Entropy = 0.000037 ( 22.961 cal/mol-k)
- model vibrational DOS Entropy = 0.000037 ( 22.973 cal/mol-k)
- original gas Energy = -102.337265 (-64217.603 kcal/mol)
- original gas Enthalpy = -102.162668 (-64108.042 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -102.162666 (-64108.040 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -102.162658 (-64108.035 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000149 ( 93.501 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000149 ( 93.539 cal/mol-k,delta= 0.038)
- model DOS gas Entropy = 0.000149 ( 93.551 cal/mol-k,delta= 0.050)
- original gas Free Energy = -102.207094 (-64135.919 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -102.207109 (-64135.929 kcal/mol, delta= -0.010)
- model DOS gas Free Energy = -102.207107 (-64135.927 kcal/mol, delta= -0.008)
- original sol Free Energy = -102.207094 (-64135.919 kcal/mol)
- unadjusted DOS sol Free Energy = -102.207109 (-64135.929 kcal/mol)
- model DOS sol Free Energy = -102.207107 (-64135.927 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.170835 kcal/mol ( 107.201 kcal/mol)
- model vibrational DOS enthalpy correction = 0.170908 kcal/mol ( 107.246 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.738 cal/mol-k)
- model vibrational DOS Entropy = 0.000038 ( 23.852 cal/mol-k)
- original gas Energy = -102.337265 (-64217.603 kcal/mol)
- original gas Enthalpy = -102.162668 (-64108.042 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -102.162655 (-64108.033 kcal/mol, delta= 0.009)
- model DOS gas Enthalpy = -102.162582 (-64107.988 kcal/mol, delta= 0.054)
- original gas Entropy = 0.000149 ( 93.501 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 94.316 cal/mol-k,delta= 0.815)
- model DOS gas Entropy = 0.000150 ( 94.430 cal/mol-k,delta= 0.929)
- original gas Free Energy = -102.207094 (-64135.919 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -102.207467 (-64136.154 kcal/mol, delta= -0.234)
- model DOS gas Free Energy = -102.207449 (-64136.142 kcal/mol, delta= -0.223)
- original sol Free Energy = -102.207094 (-64135.919 kcal/mol)
- unadjusted DOS sol Free Energy = -102.207467 (-64136.154 kcal/mol)
- model DOS sol Free Energy = -102.207449 (-64136.142 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.170756 kcal/mol ( 107.151 kcal/mol)
- model vibrational DOS enthalpy correction = 0.171173 kcal/mol ( 107.413 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.991 cal/mol-k)
- model vibrational DOS Entropy = 0.000039 ( 24.655 cal/mol-k)
- original gas Energy = -102.337265 (-64217.603 kcal/mol)
- original gas Enthalpy = -102.162668 (-64108.042 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -102.162734 (-64108.083 kcal/mol, delta= -0.041)
- model DOS gas Enthalpy = -102.162316 (-64107.821 kcal/mol, delta= 0.221)
- original gas Entropy = 0.000149 ( 93.501 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000151 ( 94.569 cal/mol-k,delta= 1.068)
- model DOS gas Entropy = 0.000152 ( 95.233 cal/mol-k,delta= 1.732)
- original gas Free Energy = -102.207094 (-64135.919 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -102.207667 (-64136.279 kcal/mol, delta= -0.360)
- model DOS gas Free Energy = -102.207565 (-64136.215 kcal/mol, delta= -0.296)
- original sol Free Energy = -102.207094 (-64135.919 kcal/mol)
- unadjusted DOS sol Free Energy = -102.207667 (-64136.279 kcal/mol)
- model DOS sol Free Energy = -102.207565 (-64136.215 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.071
2 -0.000 0.203
3 -0.000 0.291
4 -0.000 0.133
5 0.000 0.143
6 0.000 0.593
7 77.270 1.079
8 140.130 0.861
9 177.270 1.201
10 225.810 0.620
11 233.030 2.500
12 290.520 1.605
13 368.020 5.907
14 413.890 1.383
15 441.580 28.367
16 453.780 7.249
17 463.940 1.301
18 512.700 2.181
19 572.070 1.150
20 611.420 5.678
21 662.380 0.674
22 672.980 1.633
23 757.310 1.895
24 769.710 0.335
25 796.920 1.047
26 842.060 1.601
27 875.410 19.914
28 935.480 9.333
29 974.370 0.564
30 979.370 21.174
31 1033.260 1.583
32 1045.060 0.980
33 1103.100 0.705
34 1116.800 3.323
35 1172.830 18.012
36 1218.150 1.332
37 1230.760 4.344
38 1276.380 1.540
39 1291.600 1.550
40 1309.690 4.711
41 1331.990 0.412
42 1382.800 12.351
43 1386.060 5.319
44 1399.450 37.820
45 1450.060 1.571
46 1464.290 2.577
47 1571.070 15.892
48 1634.230 5.954
49 1669.200 85.556
50 1758.060 53.074
51 2953.810 0.765
52 2987.560 0.492
53 3017.770 7.455
54 3038.990 136.905
55 3043.100 31.770
56 3056.870 5.504
57 3393.420 3.732
58 3468.520 20.638
59 3485.400 1.921
60 3634.040 11.525
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.