GENERAL INFO

Title: 000009259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -263.920615998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8229 -0.0030 0.0000 4.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4930 -29.1381 -36.4797 0.0058 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -263.920615995 Eh
Zero-point correction 0.073743 Eh
Thermal correction to Energy 0.078156 Eh
Thermal correction to Enthalpy 0.079100 Eh
Thermal correction to Gibbs Free Energy 0.046192 Eh
Sum of electronic and zero-point Energies -263.846873 Eh
Sum of electronic and thermal Energies -263.842460 Eh
Sum of electronic and thermal Enthalpies -263.841516 Eh
Sum of electronic and thermal Free Energies -263.874424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 4.8229 0.0000 4.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1381 -38.8616 -36.4797 0.0025 0.0000 0.0000

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