GENERAL INFO

Title: 000008062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5591
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: -263.926223477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.6712 -0.0004 5.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7602 -34.6396 -32.7695 -0.0006 -2.7526 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -263.926223774 Eh
Zero-point correction 0.071671 Eh
Thermal correction to Energy 0.077853 Eh
Thermal correction to Enthalpy 0.078797 Eh
Thermal correction to Gibbs Free Energy 0.041455 Eh
Sum of electronic and zero-point Energies -263.854553 Eh
Sum of electronic and thermal Energies -263.848371 Eh
Sum of electronic and thermal Enthalpies -263.847427 Eh
Sum of electronic and thermal Free Energies -263.884769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 5.6712 0.0005 5.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7695 -35.9070 -32.7602 0.0009 -2.7271 0.0007

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