GENERAL INFO

Title: H2N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34962
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: H2N
Calculation type: Geometry optimization Minimum
Method(s): UM062X UCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -55.8685121087 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.9030 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2702 -5.5954 -7.7553 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -55.8685121087 Eh
Zero-point correction 0.019222 Eh
Thermal correction to Energy 0.022057 Eh
Thermal correction to Enthalpy 0.023001 Eh
Thermal correction to Gibbs Free Energy 0.000927 Eh
Sum of electronic and zero-point Energies -55.849291 Eh
Sum of electronic and thermal Energies -55.846455 Eh
Sum of electronic and thermal Enthalpies -55.845511 Eh
Sum of electronic and thermal Free Energies -55.867585 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.9030 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2702 -5.5954 -7.7553 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -55.5880435099 Eh

alpha-alpha T2 = 0.8191805331e-02 E2 = -0.2873956385e-01
alpha-beta T2 = 0.4012804245e-01 E2 = -0.1477062888e+00
beta-beta T2 = 0.3656491526e-02 E2 = -0.1213880778e-01
ANorm 0.1025658978e+01
E2 -0.1885846604e+00
EUMP2 -0.55776628170317e+02
Energy Value Units
HF -55.5880435 Eh
MP2 -55.7766282 Eh
MP3 -55.7916418 Eh
MP4D -55.7957159 Eh
MP4DQ -55.792054 Eh
PUHF -55.5914066 Eh
PMP2-0 -55.778701 Eh
PMP3-0 -55.7928253 Eh
MP4SDQ -55.7931313 Eh
CCSD -55.7936266 Eh
CCSD(T) -55.7998323 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.8860 1.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1313 -5.4731 -7.6301 0.0000 0.0000 0.0000

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