GENERAL INFO

Title: 000012994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -262.707709016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8403 -29.5981 -34.2961 -2.8099 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -262.707709006 Eh
Zero-point correction 0.048165 Eh
Thermal correction to Energy 0.053982 Eh
Thermal correction to Enthalpy 0.054926 Eh
Thermal correction to Gibbs Free Energy 0.019004 Eh
Sum of electronic and zero-point Energies -262.659544 Eh
Sum of electronic and thermal Energies -262.653727 Eh
Sum of electronic and thermal Enthalpies -262.652783 Eh
Sum of electronic and thermal Free Energies -262.688705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8182 -29.6203 -34.2961 2.9154 0.0001 -0.0002

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