GENERAL INFO

Title: 000143165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 N 4
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -221.049216422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0039 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9605 -23.0227 -26.6436 -1.3597 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -221.049217585 Eh
Zero-point correction 0.059051 Eh
Thermal correction to Energy 0.063379 Eh
Thermal correction to Enthalpy 0.064323 Eh
Thermal correction to Gibbs Free Energy 0.032945 Eh
Sum of electronic and zero-point Energies -220.990167 Eh
Sum of electronic and thermal Energies -220.985839 Eh
Sum of electronic and thermal Enthalpies -220.984894 Eh
Sum of electronic and thermal Free Energies -221.016273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0039 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8660 -23.1173 -26.6436 -0.8909 0.0005 -0.0001

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