GENERAL INFO

Title: 000035644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 2 I 2 N 3
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: -1259.63465418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9282 -0.7616 0.0004 1.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4154 -108.6460 -100.7742 0.8785 -0.0009 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1259.63465462 Eh
Zero-point correction 0.050259 Eh
Thermal correction to Energy 0.061413 Eh
Thermal correction to Enthalpy 0.062357 Eh
Thermal correction to Gibbs Free Energy 0.007397 Eh
Sum of electronic and zero-point Energies -1259.584395 Eh
Sum of electronic and thermal Energies -1259.573242 Eh
Sum of electronic and thermal Enthalpies -1259.572297 Eh
Sum of electronic and thermal Free Energies -1259.627258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9465 0.0002 -0.7390 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8266 -100.7740 -108.6635 0.0015 -0.0697 0.0042

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