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S1C2
S1C3
Energy calculated at SVWN/6-311G**
| hartrees |
Energy at 0K | -690.927220 |
Energy at 298.15K | -690.926645 |
HF Energy | -690.927220 |
Nuclear repulsion energy | 62.156607 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at SVWN/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.277 |
C2 |
0.000 |
0.000 |
-1.237 |
N3 |
0.000 |
0.000 |
-2.405 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.5141 | 3.6812 |
C2 | 2.5141 | | 1.1671 | N3 | 3.6812 | 1.1671 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
180.000 |
|
K1 |
N3 |
C2 |
0.000 |
C2 |
K1 |
N3 |
0.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.706 |
|
|
|
2 |
C |
-0.423 |
|
|
|
3 |
N |
-0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
11.286 |
11.286 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.153 |
0.000 |
0.000 |
y |
0.000 |
-23.153 |
0.000 |
z |
0.000 |
0.000 |
-30.157 |
|
Traceless |
| x | y | z |
x |
3.502 |
0.000 |
0.000 |
y |
0.000 |
3.502 |
0.000 |
z |
0.000 |
0.000 |
-7.003 |
|
Polar |
3z2-r2 | -14.007 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.360 |
0.000 |
0.000 |
y |
0.000 |
3.360 |
0.000 |
z |
0.000 |
0.000 |
7.233 |
<r2> (average value of r
2) Å
2
<r2> |
96.549 |
(<r2>)1/2 |
9.826 |
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S1C1
S1C3
Energy calculated at SVWN/6-311G**
| hartrees |
Energy at 0K | -690.929152 |
Energy at 298.15K | |
HF Energy | -690.929152 |
Nuclear repulsion energy | 65.706565 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at SVWN/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.181 |
C2 |
0.000 |
0.000 |
-2.359 |
N3 |
0.000 |
0.000 |
-1.184 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 3.5404 | 2.3646 |
C2 | 3.5404 | | 1.1758 | N3 | 2.3646 | 1.1758 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
0.000 |
|
K1 |
N3 |
C2 |
180.000 |
C2 |
K1 |
N3 |
0.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.714 |
|
|
|
2 |
C |
-0.239 |
|
|
|
3 |
N |
-0.475 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
11.375 |
11.375 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.075 |
0.000 |
0.000 |
y |
0.000 |
-23.075 |
0.000 |
z |
0.000 |
0.000 |
-32.657 |
|
Traceless |
| x | y | z |
x |
4.791 |
0.000 |
0.000 |
y |
0.000 |
4.791 |
0.000 |
z |
0.000 |
0.000 |
-9.581 |
|
Polar |
3z2-r2 | -19.162 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.324 |
0.000 |
0.000 |
y |
0.000 |
3.324 |
0.000 |
z |
0.000 |
0.000 |
7.114 |
<r2> (average value of r
2) Å
2
<r2> |
86.114 |
(<r2>)1/2 |
9.280 |
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