GENERAL INFO

Title: 000254617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157173
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: -1293.21856866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 3.9699 -0.5541 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3604 -83.1041 -70.5552 -3.2943 -0.0154 1.4859

JOB |

Energies

Energy Value Units
SCF Done: -1293.21853847 Eh
Zero-point correction 0.087436 Eh
Thermal correction to Energy 0.097152 Eh
Thermal correction to Enthalpy 0.098096 Eh
Thermal correction to Gibbs Free Energy 0.050570 Eh
Sum of electronic and zero-point Energies -1293.131102 Eh
Sum of electronic and thermal Energies -1293.121387 Eh
Sum of electronic and thermal Enthalpies -1293.120443 Eh
Sum of electronic and thermal Free Energies -1293.167969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1293 -4.1801 0.0229 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5008 -82.4448 -70.4124 -7.7646 0.0649 -0.0990

Report data Creative Commons License
This HTML file Creative Commons License