GENERAL INFO

Title: 000045452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 O 1 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: -2105.04200550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6408 1.3407 3.3666 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4581 -101.6693 -113.3649 -6.0805 -10.4957 5.9830

JOB |

Energies

Energy Value Units
SCF Done: -2105.04186444 Eh
Zero-point correction 0.230138 Eh
Thermal correction to Energy 0.246614 Eh
Thermal correction to Enthalpy 0.247558 Eh
Thermal correction to Gibbs Free Energy 0.182316 Eh
Sum of electronic and zero-point Energies -2104.811727 Eh
Sum of electronic and thermal Energies -2104.795250 Eh
Sum of electronic and thermal Enthalpies -2104.794306 Eh
Sum of electronic and thermal Free Energies -2104.859549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3116 -1.9476 3.2110 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5714 -105.5013 -111.3130 -3.6802 14.3304 -1.5043

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