Jump to
S2C1
S3C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -55.192262 |
Energy at 298.15K | -55.192221 |
HF Energy | -55.192262 |
Nuclear repulsion energy | 3.512479 |
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 mPW1PW91/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.132 |
H2 |
0.000 |
0.000 |
-0.923 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.260 |
|
|
|
2 |
H |
0.260 |
|
|
|
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 |
-1.785 |
1.785 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.148 |
0.000 |
0.000 |
y |
0.000 |
-6.148 |
0.000 |
z |
0.000 |
0.000 |
-5.918 |
|
Traceless |
| x | y | z |
x |
-0.115 |
0.000 |
0.000 |
y |
0.000 |
-0.115 |
0.000 |
z |
0.000 |
0.000 |
0.230 |
|
Polar |
3z2-r2 | 0.461 |
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 |
0.616 |
0.000 |
0.000 |
y |
0.000 |
0.616 |
0.000 |
z |
0.000 |
0.000 |
1.361 |
<r2> (average value of r
2) Å
2
<r2> |
4.765 |
(<r2>)1/2 |
2.183 |
Jump to
S1C1
S3C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -55.192262 |
Energy at 298.15K | -55.192221 |
HF Energy | -55.192262 |
Nuclear repulsion energy | 3.512479 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G
Geometric Data calculated at mPW1PW91/6-31G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -55.099923 |
Energy at 298.15K | |
Nuclear repulsion energy | 3.516283 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G
Geometric Data calculated at mPW1PW91/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.132 |
H2 |
0.000 |
0.000 |
-0.922 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.276 |
|
|
|
2 |
H |
0.276 |
|
|
|
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 |
-1.828 |
1.828 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-4.811 |
0.000 |
0.000 |
y |
0.000 |
-7.741 |
0.000 |
z |
0.000 |
0.000 |
-5.881 |
|
Traceless |
| x | y | z |
x |
2.000 |
0.000 |
0.000 |
y |
0.000 |
-2.395 |
0.000 |
z |
0.000 |
0.000 |
0.395 |
|
Polar |
3z2-r2 | 0.790 |
x2-y2 | 2.930 |
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 |
0.596 |
0.000 |
0.000 |
y |
0.000 |
0.235 |
0.000 |
z |
0.000 |
0.000 |
1.330 |
<r2> (average value of r
2) Å
2
<r2> |
4.809 |
(<r2>)1/2 |
2.193 |