GENERAL INFO

Title: 000035323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 6 N 4 O 1
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: -3322.49377327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 -4.6601 -0.0656 4.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9671 -141.7351 -142.3113 4.7165 0.2073 0.3099

JOB |

Energies

Energy Value Units
SCF Done: -3322.49374980 Eh
Zero-point correction 0.112469 Eh
Thermal correction to Energy 0.129245 Eh
Thermal correction to Enthalpy 0.130189 Eh
Thermal correction to Gibbs Free Energy 0.065799 Eh
Sum of electronic and zero-point Energies -3322.381281 Eh
Sum of electronic and thermal Energies -3322.364505 Eh
Sum of electronic and thermal Enthalpies -3322.363561 Eh
Sum of electronic and thermal Free Energies -3322.427951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1271 4.5621 -0.0696 4.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1882 -138.2757 -142.3114 3.7326 -0.1770 -0.3676

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