GENERAL INFO

Title: 000263649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl2N4
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: -1483.40942658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3405 0.0619 4.1693 4.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8676 -118.4323 -98.4635 0.0115 0.8399 0.2522

JOB |

Energies

Energy Value Units
SCF Done: -1483.40940435 Eh
Zero-point correction 0.108966 Eh
Thermal correction to Energy 0.123704 Eh
Thermal correction to Enthalpy 0.124648 Eh
Thermal correction to Gibbs Free Energy 0.066501 Eh
Sum of electronic and zero-point Energies -1483.300439 Eh
Sum of electronic and thermal Energies -1483.285701 Eh
Sum of electronic and thermal Enthalpies -1483.284756 Eh
Sum of electronic and thermal Free Energies -1483.342903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -0.0122 -4.0305 4.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5617 -118.4352 -101.9576 -0.0015 -3.6668 0.0277

Report data Creative Commons License
This HTML file Creative Commons License