Jump to
S2C1
S3C1
Energy calculated at HF/SDD
| hartrees |
Energy at 0K | -54.955658 |
Energy at 298.15K | -54.955617 |
HF Energy | -54.955658 |
Nuclear repulsion energy | 3.569902 |
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/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.130 |
H2 |
0.000 |
0.000 |
-0.908 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.242 |
|
|
|
2 |
H |
0.242 |
|
|
|
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 |
-1.943 |
1.943 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.184 |
0.000 |
0.000 |
y |
0.000 |
-6.184 |
0.000 |
z |
0.000 |
0.000 |
-6.044 |
|
Traceless |
| x | y | z |
x |
-0.070 |
0.000 |
0.000 |
y |
0.000 |
-0.070 |
0.000 |
z |
0.000 |
0.000 |
0.140 |
|
Polar |
3z2-r2 | 0.281 |
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 |
0.689 |
0.000 |
0.000 |
y |
0.000 |
0.689 |
0.000 |
z |
0.000 |
0.000 |
1.342 |
<r2> (average value of r
2) Å
2
<r2> |
4.775 |
(<r2>)1/2 |
2.185 |
Jump to
S1C1
S3C1
Energy calculated at HF/SDD
| hartrees |
Energy at 0K | -54.955658 |
Energy at 298.15K | -54.955617 |
HF Energy | -54.955658 |
Nuclear repulsion energy | 3.569902 |
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 HF/SDD
Geometric Data calculated at HF/SDD
Point Group is C∞v
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at HF/SDD
| hartrees |
Energy at 0K | -54.849448 |
Energy at 298.15K | |
Nuclear repulsion energy | 3.583019 |
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 HF/SDD
Geometric Data calculated at HF/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.129 |
H2 |
0.000 |
0.000 |
-0.905 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.269 |
|
|
|
2 |
H |
0.269 |
|
|
|
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 |
-1.999 |
1.999 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.949 |
0.000 |
0.000 |
y |
0.000 |
-4.860 |
0.000 |
z |
0.000 |
0.000 |
-5.981 |
|
Traceless |
| x | y | z |
x |
-2.528 |
0.000 |
0.000 |
y |
0.000 |
2.104 |
0.000 |
z |
0.000 |
0.000 |
0.423 |
|
Polar |
3z2-r2 | 0.847 |
x2-y2 | -3.088 |
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 |
0.245 |
0.000 |
0.000 |
y |
0.000 |
0.585 |
0.000 |
z |
0.000 |
0.000 |
1.283 |
<r2> (average value of r
2) Å
2
<r2> |
4.847 |
(<r2>)1/2 |
2.202 |