GENERAL INFO

Title: 000028935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 I 1 O 3 P 1 S 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: -2205.15163363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4371 -0.0102 0.0599 2.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9862 -126.1882 -145.6532 4.5631 1.3453 2.9757

JOB |

Energies

Energy Value Units
SCF Done: -2205.15154048 Eh
Zero-point correction 0.147821 Eh
Thermal correction to Energy 0.166536 Eh
Thermal correction to Enthalpy 0.167480 Eh
Thermal correction to Gibbs Free Energy 0.096301 Eh
Sum of electronic and zero-point Energies -2205.003719 Eh
Sum of electronic and thermal Energies -2204.985004 Eh
Sum of electronic and thermal Enthalpies -2204.984060 Eh
Sum of electronic and thermal Free Energies -2205.055240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4339 -0.1584 -0.0382 2.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3877 -125.1165 -146.0822 -5.1954 -0.9505 0.6834

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