GENERAL INFO

Title: 000009260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8152
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: -263.952813356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 2.7649 0.0000 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0641 -30.2782 -36.3173 0.0151 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -263.952813339 Eh
Zero-point correction 0.074854 Eh
Thermal correction to Energy 0.079182 Eh
Thermal correction to Enthalpy 0.080127 Eh
Thermal correction to Gibbs Free Energy 0.047361 Eh
Sum of electronic and zero-point Energies -263.877959 Eh
Sum of electronic and thermal Energies -263.873631 Eh
Sum of electronic and thermal Enthalpies -263.872687 Eh
Sum of electronic and thermal Free Energies -263.905452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7649 0.0001 0.0000 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3934 -38.0641 -36.3173 -0.0003 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License