GENERAL INFO

Title: 000129820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 5 O 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: -3041.06455446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3525 1.2920 3.3063 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4458 -122.8031 -122.6221 -5.1527 -12.3662 -0.5644

JOB |

Energies

Energy Value Units
SCF Done: -3041.06456196 Eh
Zero-point correction 0.080673 Eh
Thermal correction to Energy 0.096367 Eh
Thermal correction to Enthalpy 0.097311 Eh
Thermal correction to Gibbs Free Energy 0.035757 Eh
Sum of electronic and zero-point Energies -3040.983889 Eh
Sum of electronic and thermal Energies -3040.968195 Eh
Sum of electronic and thermal Enthalpies -3040.967251 Eh
Sum of electronic and thermal Free Energies -3041.028805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2224 1.7443 3.1038 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5052 -123.5314 -122.6827 -7.2092 -12.0672 -1.0580

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