GENERAL INFO

Title: 000035000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -2251.30807862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0102 4.3787 -1.2646 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8766 -89.7463 -101.5108 5.1095 -4.7604 4.1937

JOB |

Energies

Energy Value Units
SCF Done: -2251.30803116 Eh
Zero-point correction 0.097299 Eh
Thermal correction to Energy 0.110450 Eh
Thermal correction to Enthalpy 0.111395 Eh
Thermal correction to Gibbs Free Energy 0.054061 Eh
Sum of electronic and zero-point Energies -2251.210732 Eh
Sum of electronic and thermal Energies -2251.197581 Eh
Sum of electronic and thermal Enthalpies -2251.196637 Eh
Sum of electronic and thermal Free Energies -2251.253970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5765 4.5919 1.1157 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1307 -86.6508 -100.4422 -5.7465 -4.9285 -3.4835

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