GENERAL INFO

Title: 000136705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69380
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: -262.700468203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.2534 -0.0010 4.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8107 -30.5316 -34.2583 0.0020 -0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -262.700468202 Eh
Zero-point correction 0.048201 Eh
Thermal correction to Energy 0.053864 Eh
Thermal correction to Enthalpy 0.054808 Eh
Thermal correction to Gibbs Free Energy 0.018983 Eh
Sum of electronic and zero-point Energies -262.652267 Eh
Sum of electronic and thermal Energies -262.646604 Eh
Sum of electronic and thermal Enthalpies -262.645660 Eh
Sum of electronic and thermal Free Energies -262.681485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.2534 0.0010 4.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8107 -31.0331 -34.2583 0.0009 -0.0008 -0.0010

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