Jump to
S1C2
Energy calculated at HF/6-31G
| hartrees |
Energy at 0K | -691.393628 |
Energy at 298.15K | -691.393113 |
HF Energy | -691.393628 |
Nuclear repulsion energy | 60.156286 |
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 HF/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.336 |
C2 |
0.000 |
0.000 |
-1.325 |
N3 |
0.000 |
0.000 |
-2.490 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.6612 | 3.8255 |
C2 | 2.6612 | | 1.1643 | N3 | 3.8255 | 1.1643 | |
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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.792 |
|
|
|
2 |
C |
-0.298 |
|
|
|
3 |
N |
-0.495 |
|
|
|
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 |
13.637 |
13.637 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.871 |
0.000 |
0.000 |
y |
0.000 |
-22.871 |
0.000 |
z |
0.000 |
0.000 |
-31.630 |
|
Traceless |
| x | y | z |
x |
4.380 |
0.000 |
0.000 |
y |
0.000 |
4.380 |
0.000 |
z |
0.000 |
0.000 |
-8.759 |
|
Polar |
3z2-r2 | -17.519 |
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 |
1.961 |
0.000 |
0.000 |
y |
0.000 |
1.961 |
0.000 |
z |
0.000 |
0.000 |
4.367 |
<r2> (average value of r
2) Å
2
<r2> |
103.941 |
(<r2>)1/2 |
10.195 |
Jump to
S1C1
Energy calculated at HF/6-31G
| hartrees |
Energy at 0K | -691.401135 |
Energy at 298.15K | -691.400583 |
HF Energy | -691.401135 |
Nuclear repulsion energy | 63.775665 |
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 HF/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 |
-2.428 |
N3 |
0.000 |
0.000 |
-1.254 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 3.6567 | 2.4822 |
C2 | 3.6567 | | 1.1745 | N3 | 2.4822 | 1.1745 | |
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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.838 |
|
|
|
2 |
C |
-0.080 |
|
|
|
3 |
N |
-0.758 |
|
|
|
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 |
12.778 |
12.778 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.732 |
0.000 |
0.000 |
y |
0.000 |
-22.732 |
0.000 |
z |
0.000 |
0.000 |
-31.405 |
|
Traceless |
| x | y | z |
x |
4.337 |
0.000 |
0.000 |
y |
0.000 |
4.337 |
0.000 |
z |
0.000 |
0.000 |
-8.673 |
|
Polar |
3z2-r2 | -17.346 |
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 |
1.853 |
0.000 |
0.000 |
y |
0.000 |
1.853 |
0.000 |
z |
0.000 |
0.000 |
4.060 |
<r2> (average value of r
2) Å
2
<r2> |
91.056 |
(<r2>)1/2 |
9.542 |