Jump to
S1C2
S1C3
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -692.749854 |
Energy at 298.15K | -692.749199 |
HF Energy | -692.749854 |
Nuclear repulsion energy | 60.676237 |
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 B3LYP/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.317 |
C2 |
0.000 |
0.000 |
-1.293 |
N3 |
0.000 |
0.000 |
-2.466 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.6093 | 3.7823 |
C2 | 2.6093 | | 1.1729 | N3 | 3.7823 | 1.1729 | |
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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.654 |
|
|
|
2 |
C |
-0.225 |
|
|
|
3 |
N |
-0.429 |
|
|
|
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 |
11.939 |
11.939 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.136 |
0.000 |
0.000 |
y |
0.000 |
-23.136 |
0.000 |
z |
0.000 |
0.000 |
-30.222 |
|
Traceless |
| x | y | z |
x |
3.543 |
0.000 |
0.000 |
y |
0.000 |
3.543 |
0.000 |
z |
0.000 |
0.000 |
-7.086 |
|
Polar |
3z2-r2 | -14.172 |
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 |
3.424 |
0.000 |
0.000 |
y |
0.000 |
3.424 |
0.000 |
z |
0.000 |
0.000 |
7.139 |
<r2> (average value of r
2) Å
2
<r2> |
101.444 |
(<r2>)1/2 |
10.072 |
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S1C1
S1C3
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -692.750272 |
Energy at 298.15K | |
HF Energy | -692.750272 |
Nuclear repulsion energy | 64.078788 |
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 B3LYP/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.218 |
C2 |
0.000 |
0.000 |
-2.417 |
N3 |
0.000 |
0.000 |
-1.235 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 3.6358 | 2.4538 |
C2 | 3.6358 | | 1.1820 | N3 | 2.4538 | 1.1820 | |
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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.694 |
|
|
|
2 |
C |
-0.127 |
|
|
|
3 |
N |
-0.567 |
|
|
|
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 |
11.789 |
11.789 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.177 |
0.000 |
0.000 |
y |
0.000 |
-23.177 |
0.000 |
z |
0.000 |
0.000 |
-32.097 |
|
Traceless |
| x | y | z |
x |
4.460 |
0.000 |
0.000 |
y |
0.000 |
4.460 |
0.000 |
z |
0.000 |
0.000 |
-8.920 |
|
Polar |
3z2-r2 | -17.840 |
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 |
3.429 |
0.000 |
0.000 |
y |
0.000 |
3.429 |
0.000 |
z |
0.000 |
0.000 |
7.042 |
<r2> (average value of r
2) Å
2
<r2> |
90.284 |
(<r2>)1/2 |
9.502 |
Jump to
S1C1
S1C2
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -692.757576 |
Energy at 298.15K | -692.757485 |
HF Energy | -692.757576 |
Nuclear repulsion energy | 68.327161 |
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 B3LYP/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
1.046 |
0.000 |
C2 |
0.633 |
-1.594 |
0.000 |
N3 |
-0.543 |
-1.474 |
0.000 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.7149 | 2.5776 |
C2 | 2.7149 | | 1.1821 | N3 | 2.5776 | 1.1821 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
70.679 |
|
K1 |
N3 |
C2 |
83.679 |
C2 |
K1 |
N3 |
25.643 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.620 |
|
|
|
2 |
C |
-0.139 |
|
|
|
3 |
N |
-0.481 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.397 |
9.878 |
0.000 |
9.886 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.388 |
0.600 |
0.000 |
y |
0.600 |
-25.871 |
0.000 |
z |
0.000 |
0.000 |
-23.426 |
|
Traceless |
| x | y | z |
x |
-2.739 |
0.600 |
0.000 |
y |
0.600 |
-0.464 |
0.000 |
z |
0.000 |
0.000 |
3.203 |
|
Polar |
3z2-r2 | 6.406 |
x2-y2 | -1.517 |
xy | 0.600 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.586 |
-0.071 |
0.000 |
y |
-0.071 |
4.740 |
0.000 |
z |
0.000 |
0.000 |
3.546 |
<r2> (average value of r
2) Å
2
<r2> |
71.672 |
(<r2>)1/2 |
8.466 |