Structure for Xanthine, 3TMS derivative
Notice:The structure could not be displayed here becuse
JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
- This display requires that your web browser be capable of using
Javascript and HTML5 and / or WebGL..
- Display via JSmol:
JavaScript-Based Molecular Viewer From Jmol.
Information on JSmol. it's licensing, and it's source can be found on the
JSmol website.
- Uasge hints:
- drag with left mouse button to rotate species.
- right click (or control left click) for options menu.
- use mouse wheel to zoom.
- More user
documentation can be found on the Jmol wiki site. JSmol is a port of
Jmol to Javascript, so the documentation for Jmol is also applicable
to this application.
Use or mention of technologies or programs in this web site is not
intended to imply recommendation or endorsement by the National
Institute of Standards and Technology, nor is it intended to imply
that these items are necessarily the best available for the purpose
IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure
are shown in the plot below. These data are not adjusted for any expected
biases in the computational method.
Notice: A plot could not be displayed here becuse plotting
data currently requires a JavaScript and HTML 5 canvas enabled browser.
The interactive plot requires a browser with JavaScript and
HTML 5 canvas support.
Select a region with data to zoom. Select a region with no data or
click the mouse on the plot to revert to the orginal display.
Moving the mouse pointer over or near a line will display the coordinates
of the peak. The number of digits shown do not reflect the uncertainty of
the value.
The following components were used in generating the plot:
Additonal code used was developed at NIST:
plot-data.js.
Use or mention of technologies or programs in this web site is not
intended to imply recommendation or endorsement by the National
Institute of Standards and Technology, nor is it intended to imply
that these items are necessarily the best available for the purpose.
Note: Numeric values for the IR frequencies are
avialable in the SD file.
Additional information about this structure
| Owner: |
Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
|
| Computation date: |
2015-07-02
|
| Contributor(s): |
Daniel Graham
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-1788.55230947 hartree
|
| Dipole moment: |
2.8491 debye
|
| Rotational constants: |
0.19029 GHz
0.16686 GHz
0.09739 GHz
|