GENERAL INFO

Title: 000019092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 S 2
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: -1951.41183924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0020 2.3198 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7243 -89.3407 -90.4616 -25.1327 0.0217 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1951.41185305 Eh
Zero-point correction 0.170621 Eh
Thermal correction to Energy 0.184788 Eh
Thermal correction to Enthalpy 0.185732 Eh
Thermal correction to Gibbs Free Energy 0.123001 Eh
Sum of electronic and zero-point Energies -1951.241232 Eh
Sum of electronic and thermal Energies -1951.227065 Eh
Sum of electronic and thermal Enthalpies -1951.226121 Eh
Sum of electronic and thermal Free Energies -1951.288852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 2.3197 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0507 -86.0153 -90.4124 -24.0728 0.0008 0.0000

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