GENERAL INFO

Title: /NH3 NH3_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328064
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: H3N
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D3H NOp 12

JOB |

Energies

Energy Value Units
SCF Done: -56.5423455605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6896 -5.6896 -9.8174 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -56.5423455605 Eh
Zero-point correction 0.033008 Eh
Thermal correction to Energy 0.035847 Eh
Thermal correction to Enthalpy 0.036792 Eh
Thermal correction to Gibbs Free Energy 0.015696 Eh
Sum of electronic and zero-point Energies -56.509338 Eh
Sum of electronic and thermal Energies -56.506498 Eh
Sum of electronic and thermal Enthalpies -56.505554 Eh
Sum of electronic and thermal Free Energies -56.526649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6896 -5.6896 -9.8174 0.0000 0.0000 0.0000

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