GENERAL INFO

Title: 000250383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2I2N2
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: -285.565931142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.8130 -0.0004 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9139 -76.3439 -76.5162 0.0002 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -285.565931140 Eh
Zero-point correction 0.052215 Eh
Thermal correction to Energy 0.059818 Eh
Thermal correction to Enthalpy 0.060762 Eh
Thermal correction to Gibbs Free Energy 0.016039 Eh
Sum of electronic and zero-point Energies -285.513716 Eh
Sum of electronic and thermal Energies -285.506113 Eh
Sum of electronic and thermal Enthalpies -285.505169 Eh
Sum of electronic and thermal Free Energies -285.549892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8130 0.0004 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9140 -75.7787 -76.5162 0.0000 0.0001 0.0004

Report data Creative Commons License
This HTML file Creative Commons License