GENERAL INFO

Title: 000034901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 4 N 4
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: -2329.82881219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.5282 -0.0005 7.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7532 -105.3697 -118.1341 -0.0003 0.0040 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2329.82881219 Eh
Zero-point correction 0.152030 Eh
Thermal correction to Energy 0.168132 Eh
Thermal correction to Enthalpy 0.169076 Eh
Thermal correction to Gibbs Free Energy 0.105112 Eh
Sum of electronic and zero-point Energies -2329.676782 Eh
Sum of electronic and thermal Energies -2329.660680 Eh
Sum of electronic and thermal Enthalpies -2329.659736 Eh
Sum of electronic and thermal Free Energies -2329.723700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -7.5282 -0.0005 7.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7532 -98.9444 -118.1340 0.0001 -0.0040 0.0010

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