Jump to
S1C2
S1C3
Energy calculated at PBE1PBE/6-31G*
| hartrees |
Energy at 0K | -692.452944 |
Energy at 298.15K | -692.452303 |
HF Energy | -692.452944 |
Nuclear repulsion energy | 60.818992 |
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 PBE1PBE/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.313 |
C2 |
0.000 |
0.000 |
-1.288 |
N3 |
0.000 |
0.000 |
-2.460 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.6010 | 3.7726 |
C2 | 2.6010 | | 1.1716 | N3 | 3.7726 | 1.1716 | |
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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.682 |
|
|
|
2 |
C |
-0.246 |
|
|
|
3 |
N |
-0.436 |
|
|
|
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 |
12.058 |
12.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.963 |
0.000 |
0.000 |
y |
0.000 |
-22.963 |
0.000 |
z |
0.000 |
0.000 |
-30.136 |
|
Traceless |
| x | y | z |
x |
3.586 |
0.000 |
0.000 |
y |
0.000 |
3.586 |
0.000 |
z |
0.000 |
0.000 |
-7.172 |
|
Polar |
3z2-r2 | -14.345 |
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 |
3.216 |
0.000 |
0.000 |
y |
0.000 |
3.216 |
0.000 |
z |
0.000 |
0.000 |
6.576 |
<r2> (average value of r
2) Å
2
<r2> |
100.893 |
(<r2>)1/2 |
10.045 |
Jump to
S1C1
S1C3
Energy calculated at PBE1PBE/6-31G*
| hartrees |
Energy at 0K | -692.453179 |
Energy at 298.15K | |
HF Energy | -692.453179 |
Nuclear repulsion energy | 64.213068 |
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 PBE1PBE/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.216 |
C2 |
0.000 |
0.000 |
-2.412 |
N3 |
0.000 |
0.000 |
-1.232 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 3.6279 | 2.4472 |
C2 | 3.6279 | | 1.1806 | N3 | 2.4472 | 1.1806 | |
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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.722 |
|
|
|
2 |
C |
-0.134 |
|
|
|
3 |
N |
-0.588 |
|
|
|
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 |
11.921 |
11.921 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.975 |
0.000 |
0.000 |
y |
0.000 |
-22.975 |
0.000 |
z |
0.000 |
0.000 |
-32.068 |
|
Traceless |
| x | y | z |
x |
4.546 |
0.000 |
0.000 |
y |
0.000 |
4.546 |
0.000 |
z |
0.000 |
0.000 |
-9.093 |
|
Polar |
3z2-r2 | -18.186 |
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 |
3.201 |
0.000 |
0.000 |
y |
0.000 |
3.201 |
0.000 |
z |
0.000 |
0.000 |
6.433 |
<r2> (average value of r
2) Å
2
<r2> |
89.852 |
(<r2>)1/2 |
9.479 |
Jump to
S1C1
S1C2
Energy calculated at PBE1PBE/6-31G*
| hartrees |
Energy at 0K | -692.460499 |
Energy at 298.15K | -692.460407 |
HF Energy | -692.460499 |
Nuclear repulsion energy | 68.561859 |
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 PBE1PBE/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
1.041 |
0.000 |
C2 |
0.633 |
-1.583 |
0.000 |
N3 |
-0.542 |
-1.470 |
0.000 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.6993 | 2.5696 |
C2 | 2.6993 | | 1.1808 | N3 | 2.5696 | 1.1808 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
70.980 |
|
K1 |
N3 |
C2 |
83.271 |
C2 |
K1 |
N3 |
25.748 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.648 |
|
|
|
2 |
C |
-0.157 |
|
|
|
3 |
N |
-0.491 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.400 |
9.957 |
0.000 |
9.965 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.231 |
0.593 |
0.000 |
y |
0.593 |
-25.800 |
0.000 |
z |
0.000 |
0.000 |
-23.226 |
|
Traceless |
| x | y | z |
x |
-2.718 |
0.593 |
0.000 |
y |
0.593 |
-0.572 |
0.000 |
z |
0.000 |
0.000 |
3.289 |
|
Polar |
3z2-r2 | 6.579 |
x2-y2 | -1.431 |
xy | 0.593 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.454 |
-0.073 |
0.000 |
y |
-0.073 |
4.410 |
0.000 |
z |
0.000 |
0.000 |
3.338 |
<r2> (average value of r
2) Å
2
<r2> |
71.106 |
(<r2>)1/2 |
8.432 |