GENERAL INFO

Title: 000252983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2N4
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: -1293.22185903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2051 3.7087 -0.4185 8.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8272 -79.2649 -70.1603 0.0929 -0.6132 0.1421

JOB |

Energies

Energy Value Units
SCF Done: -1293.22183947 Eh
Zero-point correction 0.087395 Eh
Thermal correction to Energy 0.097025 Eh
Thermal correction to Enthalpy 0.097969 Eh
Thermal correction to Gibbs Free Energy 0.051806 Eh
Sum of electronic and zero-point Energies -1293.134444 Eh
Sum of electronic and thermal Energies -1293.124815 Eh
Sum of electronic and thermal Enthalpies -1293.123871 Eh
Sum of electronic and thermal Free Energies -1293.170033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7752 -4.4653 0.0118 8.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7632 -82.1779 -70.1923 -1.1882 0.0390 0.0006

Report data Creative Commons License
This HTML file Creative Commons License