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 = OC(=O)C[C@@H](C(=O)O)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 51127
Use id=% instead of esmiles to print other entries.
mformula = C4H7N1O4
iupac = (2S)-2-aminobutanedioic acid
PubChem = 5960
PubChem LCSS = 5960
cas = 56-84-8
kegg = C00049 D00013
synonyms = L-aspartic acid; 56-84-8; aspartic acid; H-Asp-OH; L-aspartate; Asparagic acid; L-Aminosuccinic acid; (S)-2-Aminosuccinic acid; (2S)-2-aminobutanedioic acid; Aspatofort; L-Asparagic acid; Asparaginic acid; L-Asparaginic acid; (S)-Aspartic acid; (2S)-Aspartic acid; aspartate; (S)-Aminobutanedioic acid; L-Aspartinsaeure; L-Asparaginsaeure; L-Asparaginsyra; Aspartic acid, L-; Acidum asparticum; L-(+)-Aspartic acid; L-Asp; L-2-Aminobutanedioic acid; Aspartate, L-; Asparaginsaeure [German]; Aminosuccinic acid; Butanedioic acid, amino-, (S)-; Aspartic acid (VAN); Asparagic acid (VAN); Asparaginic acid (VAN); Acide aspartique [INN-French]; Acido aspartico [INN-Spanish]; (L)-ASPARTIC ACID; (+)-Aspartic acid; (S)-(+)-Aminosuccinic acid; FEMA No. 3565; CCRIS 6181; Acidum asparticum [INN-Latin]; HSDB 1430; L( )-Aminobernsteinsaeure; AI3-04461; NSC 3973; 25608-40-6; Aspartic Acid [USAN:INN]; MFCD00002616; BRN 1723530; Calcium dihydrogen di-L-aspartate; Beta-L-Aspartic Acid; Calcium diaspartate; EINECS 200-291-6; (S)-(+)-Aspartic acid; (S)-2-aminobutanedioic acid; CHEMBL274323; asp; CHEBI:17053; UNII-Z4FZM6CA61; CKLJMWTZIZZHCS-REOHCLBHSA-N; 6899-03-2; 39162-75-9; (S)-Aspartate; (+)-Aspartate; L-Aspartic acid-13C4; 1-Amino-1,2-carboxyethane; (S)-Aminobutanedioate; (2S)-2-azanylbutanedioic acid; l(+)-aspartic acid; L(+)-Aspartic acid, 98+%; Asparaginsaeure; Polysuccinimide; Acido aspartico; Z4FZM6CA61; Acide aspartique; Polyaspartic acid; L-Aspartic acid homopolymer; L-Aspartic acid, homopolymer; Poly-DL-succinimide; 4-04-00-02998 (Beilstein Handbook Reference); L(+)-Aminobernsteinsaeure; Aminosuccinate; Asparagate; Asparatate; L-Asparagate; L-Aminosuccinate; Aspartic acid [USAN:USP:INN]; (L)-Aspartate; L- Aspartic acid; alpha-Aminosuccinate; (2S)-Aspartate; EINECS 254-327-0; L-(+)-Aspartate; [3H]-L-aspartate; L-[14C]aspartate; L-Aspartic acid, 2; [3H]L-aspartic acid; (R)-2-aminosuccinate; (S)-2-aminosuccinate; Tocris-0214; [3h]-l-asp; (S)-amino-Butanedioate; alpha-Aminosuccinic acid; (S)-Aminosuccinic Acid; (S)-(+)-Aspartate; [3H]-L-aspartic acid; L-Aspartic acid (9CI); 2-Amino-3-methylsuccinate; Biomol-NT_000168; bmse000031; bmse000875; Aspartic acid (USP/INN); EC 200-291-6; AC1L1LI6; L-Aspartic acid (JP17); SCHEMBL3231; (S)-amino-Butanedioic acid; L-Aspartic acid, >=98%; L-Aspartic acid, 99.0%; Lopac0_000133; Aspartic acid, L- (8CI); KSC269K5J; DL-Aspartic acid, homopolymer; L-Aspartic acid (H-Asp-OH); AC1Q4U77; BPBio1_001128; GTPL3309; GTPL4534; DTXSID7022621; aspartic acid (L-aspartic acid); BDBM18125; CTK1G9554; L-Aspartic acid, >=98%, FG; HMS3260K08; ZINC895032; .alpha.-Aminosuccinic acid, (L)-; Tox21_500133; ANW-32591; PDSP1_000819; PDSP2_000806; AKOS006239578; AKOS015853957; AM81585; CCG-204228; DB00128; LP00133; LS-2569; MCULE-6700641640; RP16381; RP20039; RTC-066533; L-Aspartic acid (H-Asp-OH) USP grade; NCGC00024499-01; NCGC00024499-02; NCGC00024499-03; NCGC00024499-04; NCGC00024499-05; NCGC00024499-06; NCGC00260818-01; 27881-03-4; AJ-24135; AN-23565; BP-13291; SC-05405; SC-91380; TL806193; L-Aspartic acid, Vetec(TM) reagent grade; AB1002629; DB-029944; ST2414603; TC-066533; A0546; EU-0100133; FT-0627708; FT-0655880; FT-0693446; L-Aspartic acid, BioXtra, >=99% (HPLC); V1940; L-Aspartic acid, BioUltra, >=99.5% (T); A 9256; C-4546; C00049; D00013; M03000; L-Aspartic acid, SAJ special grade, >=99.0%; A817928; A824434; L-Aspartic acid, reagent grade, >=98% (HPLC); SR-01000597734; I04-1073; I04-1122; I14-2732; SR-01000597734-3; (S)-(+)-Aminosuccinic acid; (S)-Aminobutanedioic acid; F8889-8684; Z1270403519; A4B5FB11-A4B6-4D75-9860-2ACF670700B9; UNII-0O72R8RF8A component CKLJMWTZIZZHCS-REOHCLBHSA-N; UNII-28XF4669EP component CKLJMWTZIZZHCS-REOHCLBHSA-N; UNII-30KYC7MIAI component CKLJMWTZIZZHCS-REOHCLBHSA-N; Aspartic acid, European Pharmacopoeia (EP) Reference Standard; L-Aspartic acid, certified reference material, TraceCERT(R); Aspartic acid, United States Pharmacopeia (USP) Reference Standard; L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture; L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material; L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%; L-Aspartic acid, PharmaGrade, Ajinomoto, EP, JP, 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 = 51127
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-216472-2019-9-22-10:49:52 (download)
lumo-restricted.cube-216472-2019-9-22-10:49:52 (download)
mo_orbital_nwchemarrows-2020-4-27-22-14-103368.out-669905-2020-4-27-22:37:30 (download)
image_resset: api/image_reset/51127
Calculation performed by Eric Bylaska - cascade.emsl.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 2390.300000 seconds (0 days 0 hours 39 minutes 50 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 51127
iupac = (2S)-2-aminobutanedioic acid
mformula = C4H7N1O4
inchi = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
inchikey = CKLJMWTZIZZHCS-REOHCLBHSA-N
esmiles = OC(=O)C[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 = -512.498697 Hartrees
enthalpy correct.= 0.133677 Hartrees
entropy = 92.768 cal/mol-K
solvation energy = -20.400 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.280 kcal/mol
Honig cavity dispersion = 7.098 kcal/mol
ASA solvent accesible surface area = 283.906 Angstrom2
ASA solvent accesible volume = 264.468 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 16
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.20291
2 Stretch C2 O3 1.33715
3 Stretch C2 C4 1.53040
4 Stretch O3 H10 0.99076
5 Stretch C4 C5 1.53902
6 Stretch C4 H13 1.08949
7 Stretch C4 H14 1.09288
8 Stretch C5 C6 1.53923
9 Stretch C5 N9 1.46957
10 Stretch C5 H15 1.09724
11 Stretch C6 O7 1.19968
12 Stretch C6 O8 1.34489
13 Stretch O8 H16 0.96444
14 Stretch N9 H11 1.01185
15 Stretch N9 H12 1.01518
16 Bend O1 C2 O3 122.56695
17 Bend O1 C2 C4 121.97670
18 Bend O3 C2 C4 115.44801
19 Bend C2 O3 H10 108.99072
20 Bend C2 C4 C5 115.53207
21 Bend C2 C4 H13 107.93312
22 Bend C2 C4 H14 107.44637
23 Bend C5 C4 H13 112.01531
24 Bend C5 C4 H14 107.80077
25 Bend H13 C4 H14 105.56205
26 Bend C4 C5 C6 115.62694
27 Bend C4 C5 N9 110.07998
28 Bend C4 C5 H15 107.52886
29 Bend C6 C5 N9 107.57046
30 Bend C6 C5 H15 104.00381
31 Bend N9 C5 H15 111.96399
32 Bend C5 C6 O7 121.52656
33 Bend C5 C6 O8 117.76879
34 Bend O7 C6 O8 120.60924
35 Bend C6 O8 H16 112.28622
36 Bend C5 N9 H11 111.34391
37 Bend C5 N9 H12 109.09519
38 Bend H11 N9 H12 108.61605
39 Dihedral O1 C2 O3 H10 -175.27929
40 Dihedral O1 C2 C4 C5 138.53431
41 Dihedral O1 C2 C4 H13 12.29054
42 Dihedral O1 C2 C4 H14 -101.11807
43 Dihedral C2 C4 C5 C6 -59.93547
44 Dihedral C2 C4 C5 N9 62.19425
45 Dihedral C2 C4 C5 H15 -175.59173
46 Dihedral O3 C2 C4 C5 -42.49098
47 Dihedral O3 C2 C4 H13 -168.73475
48 Dihedral O3 C2 C4 H14 77.85664
49 Dihedral C4 C2 O3 H10 5.75269
50 Dihedral C4 C5 C6 O7 151.22799
51 Dihedral C4 C5 C6 O8 -32.30403
52 Dihedral C4 C5 N9 H11 83.81586
53 Dihedral C4 C5 N9 H12 -156.31858
54 Dihedral C5 C6 O8 H16 11.21835
55 Dihedral C6 C5 C4 H13 64.20367
56 Dihedral C6 C5 C4 H14 179.90995
57 Dihedral C6 C5 N9 H11 -149.40089
58 Dihedral C6 C5 N9 H12 -29.53532
59 Dihedral O7 C6 C5 N9 27.77025
60 Dihedral O7 C6 C5 H15 -91.13202
61 Dihedral O7 C6 O8 H16 -172.27972
62 Dihedral O8 C6 C5 N9 -155.76177
63 Dihedral O8 C6 C5 H15 85.33596
64 Dihedral N9 C5 C4 H13 -173.66660
65 Dihedral N9 C5 C4 H14 -57.96033
66 Dihedral H11 N9 C5 H15 -35.73533
67 Dihedral H12 N9 C5 H15 84.13024
68 Dihedral H13 C4 C5 H15 -51.45259
69 Dihedral H14 C4 C5 H15 64.25368
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 51127
iupac = (2S)-2-aminobutanedioic acid
mformula = C4H7N1O4
InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
smiles = OC(=O)C[C@@H](C(=O)O)N
esmiles = OC(=O)C[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
---------- 65.47 eV
-- -- -- -
--- -- ---
----------
----------
----------
---- ----
--- -- ---
--- -- ---
--- -- ---
--- -- ---
-- -- -- -
-- -- -- -
- - - - --
- - - - --
- - - - --
-- -- -- -
6 - - - -
8 - - - -
6 - - - -
-- -- -- -
--- -- ---
- - - - --
-- -- -- -
7 - - - -
7 - - - -
- - - - --
- - - - --
-- -- -- -
12 - - - -
11 - - - -
9 - - - -
11 - - - -
8 - - - -
---- ---- LUMO= -0.98 eV
HOMO= -7.81 eV ++++++++++
++ ++ ++ +
+ + + + ++
+ + + + ++
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++ ++++
-30.96 eV ++++ ++++
spin eig occ ---------------------------- restricted -30.96 2.00 restricted -30.56 2.00 restricted -28.84 2.00 restricted -28.46 2.00 restricted -25.16 2.00 restricted -21.57 2.00 restricted -19.09 2.00 restricted -17.51 2.00 restricted -17.07 2.00 restricted -15.72 2.00 restricted -14.63 2.00 restricted -13.82 2.00 restricted -13.72 2.00 restricted -13.44 2.00 restricted -13.24 2.00 restricted -12.89 2.00 restricted -12.08 2.00 restricted -11.64 2.00 restricted -11.30 2.00 restricted -11.01 2.00 restricted -10.63 2.00 restricted -9.72 2.00 restricted -9.40 2.00 restricted -8.70 2.00 restricted -8.36 2.00 restricted -7.81 2.00 restricted -0.98 0.00 restricted -0.50 0.00 restricted -0.22 0.00 restricted 0.25 0.00 restricted 0.40 0.00 restricted 0.51 0.00 restricted 1.15 0.00 restricted 1.27 0.00 restricted 1.33 0.00 restricted 1.45 0.00 restricted 1.76 0.00 restricted 2.07 0.00 restricted 2.31 0.00 restricted 2.55 0.00 restricted 2.69 0.00 restricted 2.87 0.00 restricted 2.92 0.00 restricted 3.05 0.00 restricted 3.29 0.00 restricted 3.43 0.00 restricted 3.46 0.00 restricted 3.58 0.00 restricted 3.75 0.00 restricted 3.98 0.00 restricted 4.40 0.00 restricted 4.45 0.00 restricted 4.87 0.00 restricted 5.09 0.00 restricted 5.27 0.00 restricted 5.41 0.00 restricted 5.53 0.00 restricted 5.79 0.00 restricted 6.20 0.00 restricted 6.26 0.00 restricted 6.37 0.00 restricted 6.43 0.00 restricted 6.62 0.00 restricted 6.75 0.00 restricted 7.04 0.00 restricted 7.08 0.00 restricted 7.32 0.00 restricted 7.50 0.00 restricted 7.63 0.00 restricted 7.83 0.00 restricted 8.01 0.00 restricted 8.12 0.00 restricted 8.36 0.00 restricted 8.39 0.00 restricted 8.44 0.00 restricted 8.97 0.00 restricted 9.04 0.00 restricted 9.23 0.00 restricted 9.28 0.00 restricted 9.67 0.00 restricted 10.08 0.00 restricted 10.88 0.00 restricted 10.92 0.00 restricted 11.77 0.00 restricted 12.14 0.00 restricted 12.30 0.00 restricted 12.79 0.00 restricted 13.07 0.00 restricted 13.71 0.00 restricted 14.19 0.00 restricted 14.37 0.00 restricted 14.68 0.00 restricted 14.99 0.00 restricted 15.53 0.00 restricted 15.60 0.00 restricted 15.80 0.00 restricted 16.05 0.00 restricted 16.10 0.00 restricted 16.66 0.00 restricted 16.81 0.00 restricted 17.31 0.00 restricted 17.51 0.00 restricted 18.07 0.00 restricted 18.26 0.00 restricted 18.31 0.00 restricted 18.76 0.00 restricted 19.19 0.00 restricted 19.27 0.00 restricted 19.98 0.00 restricted 20.12 0.00 restricted 20.97 0.00 restricted 21.32 0.00 restricted 21.73 0.00 restricted 21.89 0.00 restricted 22.57 0.00 restricted 23.10 0.00 restricted 23.80 0.00 restricted 24.10 0.00 restricted 24.47 0.00 restricted 25.68 0.00 restricted 26.52 0.00 restricted 26.75 0.00 restricted 26.95 0.00 restricted 27.40 0.00 restricted 27.64 0.00 restricted 27.79 0.00 restricted 28.23 0.00 restricted 28.80 0.00 restricted 28.92 0.00 restricted 29.15 0.00 restricted 29.31 0.00 restricted 29.62 0.00 restricted 30.27 0.00 restricted 30.31 0.00 restricted 30.67 0.00 restricted 30.80 0.00 restricted 30.99 0.00 restricted 31.24 0.00 restricted 31.42 0.00 restricted 31.77 0.00 restricted 31.98 0.00 restricted 32.27 0.00 restricted 32.72 0.00 restricted 33.28 0.00 restricted 33.71 0.00 restricted 33.93 0.00 restricted 34.67 0.00 restricted 35.04 0.00 restricted 35.26 0.00 restricted 35.38 0.00 restricted 35.87 0.00 restricted 36.45 0.00 restricted 36.99 0.00 restricted 37.31 0.00 restricted 38.25 0.00 restricted 38.55 0.00 restricted 38.61 0.00 restricted 39.19 0.00 restricted 39.74 0.00 restricted 40.06 0.00 restricted 40.58 0.00 restricted 40.76 0.00 restricted 41.69 0.00 restricted 41.98 0.00 restricted 42.13 0.00 restricted 42.46 0.00 restricted 43.13 0.00 restricted 43.26 0.00 restricted 43.83 0.00 restricted 44.11 0.00 restricted 45.00 0.00 restricted 45.27 0.00 restricted 45.65 0.00 restricted 46.97 0.00 restricted 47.54 0.00 restricted 48.49 0.00 restricted 48.87 0.00 restricted 49.33 0.00 restricted 50.00 0.00 restricted 50.94 0.00 restricted 51.51 0.00 restricted 52.06 0.00 restricted 53.34 0.00 restricted 53.82 0.00 restricted 56.36 0.00 restricted 57.27 0.00 restricted 59.47 0.00 restricted 60.65 0.00 restricted 60.91 0.00 restricted 62.14 0.00 restricted 62.88 0.00 restricted 63.21 0.00 restricted 63.35 0.00 restricted 64.46 0.00 restricted 65.47 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 48 Total number of negative frequencies = 0 Number of lowest frequencies = 10 (frequency threshold = 500 ) Exact dos norm = 42.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 42.00 10.00 42.00 50.00 41.78 9.78 42.00 100.00 41.32 9.32 42.00 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 = 77.777 kcal/mol ( 0.123946) vibrational contribution to enthalpy correction = 81.514 kcal/mol ( 0.129902) vibrational contribution to Entropy = 23.228 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 = 0.129904 kcal/mol ( 81.516 kcal/mol)
- model vibrational DOS enthalpy correction = 0.129907 kcal/mol ( 81.518 kcal/mol)
- vibrational DOS Entropy = 0.000037 ( 23.302 cal/mol-k)
- model vibrational DOS Entropy = 0.000037 ( 23.307 cal/mol-k)
- original gas Energy = -512.498697 (-321597.785 kcal/mol)
- original gas Enthalpy = -512.365020 (-321513.902 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -512.365018 (-321513.900 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -512.365015 (-321513.898 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000148 ( 92.768 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000148 ( 92.842 cal/mol-k,delta= 0.074)
- model DOS gas Entropy = 0.000148 ( 92.847 cal/mol-k,delta= 0.079)
- original gas Free Energy = -512.409097 (-321541.560 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -512.409130 (-321541.581 kcal/mol, delta= -0.021)
- model DOS gas Free Energy = -512.409130 (-321541.581 kcal/mol, delta= -0.020)
- original sol Free Energy = -512.441607 (-321561.961 kcal/mol)
- unadjusted DOS sol Free Energy = -512.441640 (-321561.982 kcal/mol)
- model DOS sol Free Energy = -512.441640 (-321561.981 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.129778 kcal/mol ( 81.437 kcal/mol)
- model vibrational DOS enthalpy correction = 0.130029 kcal/mol ( 81.595 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.869 cal/mol-k)
- model vibrational DOS Entropy = 0.000039 ( 24.336 cal/mol-k)
- original gas Energy = -512.498697 (-321597.785 kcal/mol)
- original gas Enthalpy = -512.365020 (-321513.902 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -512.365143 (-321513.979 kcal/mol, delta= -0.077)
- model DOS gas Enthalpy = -512.364892 (-321513.822 kcal/mol, delta= 0.080)
- original gas Entropy = 0.000148 ( 92.768 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000149 ( 93.409 cal/mol-k,delta= 0.641)
- model DOS gas Entropy = 0.000150 ( 93.876 cal/mol-k,delta= 1.108)
- original gas Free Energy = -512.409097 (-321541.560 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -512.409525 (-321541.829 kcal/mol, delta= -0.268)
- model DOS gas Free Energy = -512.409496 (-321541.811 kcal/mol, delta= -0.250)
- original sol Free Energy = -512.441607 (-321561.961 kcal/mol)
- unadjusted DOS sol Free Energy = -512.442035 (-321562.229 kcal/mol)
- model DOS sol Free Energy = -512.442006 (-321562.211 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.129508 kcal/mol ( 81.268 kcal/mol)
- model vibrational DOS enthalpy correction = 0.130293 kcal/mol ( 81.760 kcal/mol)
- vibrational DOS Entropy = 0.000035 ( 21.957 cal/mol-k)
- model vibrational DOS Entropy = 0.000037 ( 23.310 cal/mol-k)
- original gas Energy = -512.498697 (-321597.785 kcal/mol)
- original gas Enthalpy = -512.365020 (-321513.902 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -512.365413 (-321514.148 kcal/mol, delta= -0.247)
- model DOS gas Enthalpy = -512.364629 (-321513.656 kcal/mol, delta= 0.246)
- original gas Entropy = 0.000148 ( 92.768 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000146 ( 91.497 cal/mol-k,delta= -1.271)
- model DOS gas Entropy = 0.000148 ( 92.850 cal/mol-k,delta= 0.082)
- original gas Free Energy = -512.409097 (-321541.560 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -512.408886 (-321541.428 kcal/mol, delta= 0.132)
- model DOS gas Free Energy = -512.408745 (-321541.339 kcal/mol, delta= 0.221)
- original sol Free Energy = -512.441607 (-321561.961 kcal/mol)
- unadjusted DOS sol Free Energy = -512.441396 (-321561.829 kcal/mol)
- model DOS sol Free Energy = -512.441255 (-321561.740 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.075
2 -0.000 0.619
3 -0.000 0.292
4 -0.000 0.237
5 -0.000 0.389
6 0.000 0.280
7 52.040 1.794
8 87.920 0.915
9 92.210 0.378
10 241.420 2.089
11 291.540 0.858
12 321.400 3.494
13 375.820 0.384
14 408.060 1.548
15 458.580 9.836
16 492.990 5.026
17 537.620 2.577
18 558.450 2.366
19 599.500 1.006
20 705.660 0.651
21 783.790 0.853
22 813.850 2.506
23 881.360 6.003
24 943.010 1.234
25 963.200 12.813
26 975.650 8.250
27 1001.110 6.910
28 1090.480 0.915
29 1178.930 1.722
30 1201.980 6.334
31 1223.050 2.627
32 1262.030 10.786
33 1300.690 39.069
34 1312.560 11.032
35 1376.240 0.234
36 1408.500 5.048
37 1480.060 40.413
38 1493.510 1.884
39 1640.040 11.171
40 1820.630 87.161
41 1829.610 31.434
42 2982.410 4.897
43 3048.580 0.405
44 3090.150 2.208
45 3258.220 125.604
46 3491.450 2.016
47 3568.610 3.048
48 3788.880 18.609
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CKLJMWTZIZZHCS-REOHCLBHSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
1590 3.884 3.942 3.794 -3.809 -0.015 AB + C --> AC + B "OC(=O)C[C@@H](C(=O)O)N --> OC(=O)C[C@@H](C(=O)[O])[NH3]"
783 3.228 3.052 2.264 -1.236 1.028 AB + C --> AC + B "OC(=O)C[C@@H](C(=O)O)N --> OC(=O)C[C@@H](C(=O)[O])[NH3]"
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.