Jump to
S1C2
S1C3
Energy calculated at B97D3/6-31G**
| hartrees |
Energy at 0K | -692.744371 |
Energy at 298.15K | -692.743681 |
HF Energy | -692.744371 |
Nuclear repulsion energy | 60.196589 |
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 B97D3/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.327 |
C2 |
0.000 |
0.000 |
-1.303 |
N3 |
0.000 |
0.000 |
-2.485 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.6301 | 3.8124 |
C2 | 2.6301 | | 1.1823 | N3 | 3.8124 | 1.1823 | |
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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.636 |
|
|
|
2 |
C |
-0.224 |
|
|
|
3 |
N |
-0.412 |
|
|
|
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 |
11.844 |
11.844 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.303 |
0.000 |
0.000 |
y |
0.000 |
-23.303 |
0.000 |
z |
0.000 |
0.000 |
-30.045 |
|
Traceless |
| x | y | z |
x |
3.371 |
0.000 |
0.000 |
y |
0.000 |
3.371 |
0.000 |
z |
0.000 |
0.000 |
-6.742 |
|
Polar |
3z2-r2 | -13.485 |
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 |
3.904 |
0.001 |
0.001 |
y |
0.001 |
3.904 |
0.001 |
z |
0.001 |
0.001 |
8.393 |
<r2> (average value of r
2) Å
2
<r2> |
102.845 |
(<r2>)1/2 |
10.141 |
Jump to
S1C1
S1C3
Energy calculated at B97D3/6-31G**
| hartrees |
Energy at 0K | -692.744510 |
Energy at 298.15K | |
HF Energy | -692.744510 |
Nuclear repulsion energy | 63.539012 |
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 B97D3/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.229 |
C2 |
0.000 |
0.000 |
-2.438 |
N3 |
0.000 |
0.000 |
-1.247 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 3.6670 | 2.4762 |
C2 | 3.6670 | | 1.1907 | N3 | 2.4762 | 1.1907 | |
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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.672 |
|
|
|
2 |
C |
-0.130 |
|
|
|
3 |
N |
-0.542 |
|
|
|
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 |
11.740 |
11.740 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.413 |
0.000 |
0.000 |
y |
0.000 |
-23.413 |
0.000 |
z |
0.000 |
0.000 |
-32.043 |
|
Traceless |
| x | y | z |
x |
4.315 |
0.000 |
0.000 |
y |
0.000 |
4.315 |
0.000 |
z |
0.000 |
0.000 |
-8.630 |
|
Polar |
3z2-r2 | -17.260 |
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 |
4.024 |
-0.000 |
0.000 |
y |
-0.000 |
4.024 |
-0.000 |
z |
0.000 |
-0.000 |
8.807 |
<r2> (average value of r
2) Å
2
<r2> |
91.669 |
(<r2>)1/2 |
9.574 |
Jump to
S1C1
S1C2
Energy calculated at B97D3/6-31G**
| hartrees |
Energy at 0K | -692.751405 |
Energy at 298.15K | -692.751267 |
HF Energy | -692.751405 |
Nuclear repulsion energy | 67.702827 |
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 B97D3/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
1.056 |
0.000 |
C2 |
0.638 |
-1.609 |
0.000 |
N3 |
-0.547 |
-1.488 |
0.000 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.7412 | 2.6026 |
C2 | 2.7412 | | 1.1915 | N3 | 2.6026 | 1.1915 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
70.690 |
|
K1 |
N3 |
C2 |
83.713 |
C2 |
K1 |
N3 |
25.598 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.608 |
|
|
|
2 |
C |
-0.146 |
|
|
|
3 |
N |
-0.462 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.425 |
9.932 |
0.000 |
9.941 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.506 |
0.624 |
0.000 |
y |
0.624 |
-25.903 |
0.000 |
z |
0.000 |
0.000 |
-23.595 |
|
Traceless |
| x | y | z |
x |
-2.757 |
0.624 |
0.000 |
y |
0.624 |
-0.352 |
0.000 |
z |
0.000 |
0.000 |
3.109 |
|
Polar |
3z2-r2 | 6.218 |
x2-y2 | -1.603 |
xy | 0.624 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.026 |
-0.049 |
0.000 |
y |
-0.049 |
5.240 |
0.000 |
z |
0.000 |
0.000 |
3.997 |
<r2> (average value of r
2) Å
2
<r2> |
72.817 |
(<r2>)1/2 |
8.533 |