GENERAL INFO

Title: 000062478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 6 O 2 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: -3384.01469274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -3.3043 0.0635 3.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2217 -115.4087 -114.3870 0.0165 0.9010 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -3384.01467642 Eh
Zero-point correction 0.022372 Eh
Thermal correction to Energy 0.036893 Eh
Thermal correction to Enthalpy 0.037837 Eh
Thermal correction to Gibbs Free Energy -0.022227 Eh
Sum of electronic and zero-point Energies -3383.992305 Eh
Sum of electronic and thermal Energies -3383.977783 Eh
Sum of electronic and thermal Enthalpies -3383.976839 Eh
Sum of electronic and thermal Free Energies -3384.036903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.3047 0.0053 3.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1469 -116.4910 -114.4603 0.0037 0.2333 0.0091

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