GENERAL INFO

Title: 000087681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -112.060400627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0222 -1.1868 1.3617 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6653 -9.1398 -9.5604 -1.5403 1.7675 1.5244

JOB |

Energies

Energy Value Units
SCF Done: -112.060399709 Eh
Zero-point correction 0.066274 Eh
Thermal correction to Energy 0.069753 Eh
Thermal correction to Enthalpy 0.070697 Eh
Thermal correction to Gibbs Free Energy 0.043244 Eh
Sum of electronic and zero-point Energies -111.994125 Eh
Sum of electronic and thermal Energies -111.990647 Eh
Sum of electronic and thermal Enthalpies -111.989703 Eh
Sum of electronic and thermal Free Energies -112.017156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6078 0.0001 1.6273 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5732 -7.8113 -11.5947 0.0001 2.1941 0.0000

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