GENERAL INFO

Title: 000009321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 N 2
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: -111.712529872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.5448 -0.9706 1.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4502 -12.3757 -12.5531 -1.3202 2.0969 0.1835

JOB |

Energies

Energy Value Units
SCF Done: -111.712533179 Eh
Zero-point correction 0.051514 Eh
Thermal correction to Energy 0.054998 Eh
Thermal correction to Enthalpy 0.055943 Eh
Thermal correction to Gibbs Free Energy 0.028837 Eh
Sum of electronic and zero-point Energies -111.661019 Eh
Sum of electronic and thermal Energies -111.657535 Eh
Sum of electronic and thermal Enthalpies -111.656591 Eh
Sum of electronic and thermal Free Energies -111.683696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.8244 -0.0042 1.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9524 -12.9833 -13.1660 -0.0077 -2.2991 -0.0002

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