GENERAL INFO

Title: 000032625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -2408.31477746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2395 -3.6707 1.7319 5.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7285 -132.5457 -130.8930 -0.7288 7.0025 -8.7925

JOB |

Energies

Energy Value Units
SCF Done: -2408.31481630 Eh
Zero-point correction 0.208371 Eh
Thermal correction to Energy 0.227395 Eh
Thermal correction to Enthalpy 0.228339 Eh
Thermal correction to Gibbs Free Energy 0.155503 Eh
Sum of electronic and zero-point Energies -2408.106445 Eh
Sum of electronic and thermal Energies -2408.087421 Eh
Sum of electronic and thermal Enthalpies -2408.086477 Eh
Sum of electronic and thermal Free Energies -2408.159313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5969 2.6699 -2.4870 5.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4013 -134.2438 -126.9499 -0.0983 -4.7464 -9.5597

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