Jump to
S2C1
S3C1
Energy calculated at PBEPBE/3-21G
| hartrees |
Energy at 0K | -54.840721 |
Energy at 298.15K | -54.840680 |
HF Energy | -54.840721 |
Nuclear repulsion energy | 3.404956 |
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 PBEPBE/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.136 |
H2 |
0.000 |
0.000 |
-0.952 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.230 |
|
|
|
2 |
H |
0.230 |
|
|
|
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 |
-1.517 |
1.517 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-5.989 |
0.000 |
0.000 |
y |
0.000 |
-5.989 |
0.000 |
z |
0.000 |
0.000 |
-5.703 |
|
Traceless |
| x | y | z |
x |
-0.143 |
0.000 |
0.000 |
y |
0.000 |
-0.143 |
0.000 |
z |
0.000 |
0.000 |
0.286 |
|
Polar |
3z2-r2 | 0.571 |
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 |
0.507 |
0.000 |
0.000 |
y |
0.000 |
0.507 |
0.000 |
z |
0.000 |
0.000 |
1.303 |
<r2> (average value of r
2) Å
2
<r2> |
4.716 |
(<r2>)1/2 |
2.172 |
Jump to
S1C1
S3C1
Energy calculated at PBEPBE/3-21G
| hartrees |
Energy at 0K | -54.840721 |
Energy at 298.15K | -54.840680 |
HF Energy | -54.840721 |
Nuclear repulsion energy | 3.404956 |
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 PBEPBE/3-21G
Geometric Data calculated at PBEPBE/3-21G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at PBEPBE/3-21G
| hartrees |
Energy at 0K | -54.747009 |
Energy at 298.15K | |
Nuclear repulsion energy | 3.408188 |
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 PBEPBE/3-21G
Geometric Data calculated at PBEPBE/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.136 |
H2 |
0.000 |
0.000 |
-0.951 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G
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 |
-1.545 |
1.545 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-4.719 |
0.000 |
0.000 |
y |
0.000 |
-7.392 |
0.000 |
z |
0.000 |
0.000 |
-5.676 |
|
Traceless |
| x | y | z |
x |
1.815 |
0.000 |
0.000 |
y |
0.000 |
-2.195 |
0.000 |
z |
0.000 |
0.000 |
0.380 |
|
Polar |
3z2-r2 | 0.760 |
x2-y2 | 2.673 |
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 |
0.562 |
0.000 |
0.000 |
y |
0.000 |
0.126 |
0.000 |
z |
0.000 |
0.000 |
1.291 |
<r2> (average value of r
2) Å
2
<r2> |
4.737 |
(<r2>)1/2 |
2.176 |