GENERAL INFO

Title: 000000223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -56.8226059813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3622 -4.3622 -4.3623 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -56.8226047329 Eh
Zero-point correction 0.049500 Eh
Thermal correction to Energy 0.052348 Eh
Thermal correction to Enthalpy 0.053292 Eh
Thermal correction to Gibbs Free Energy 0.029813 Eh
Sum of electronic and zero-point Energies -56.773105 Eh
Sum of electronic and thermal Energies -56.770257 Eh
Sum of electronic and thermal Enthalpies -56.769313 Eh
Sum of electronic and thermal Free Energies -56.792792 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
-4.3622 -4.3622 -4.3623 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License