GENERAL INFO

Title: 000269274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4Br2O2S
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: -653.336430642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1031 -0.0092 6.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4337 -66.5745 -74.1598 0.0000 0.0005 -0.0814

JOB |

Energies

Energy Value Units
SCF Done: -653.336430200 Eh
Zero-point correction 0.060849 Eh
Thermal correction to Energy 0.069759 Eh
Thermal correction to Enthalpy 0.070703 Eh
Thermal correction to Gibbs Free Energy 0.022877 Eh
Sum of electronic and zero-point Energies -653.275581 Eh
Sum of electronic and thermal Energies -653.266671 Eh
Sum of electronic and thermal Enthalpies -653.265727 Eh
Sum of electronic and thermal Free Energies -653.313554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1024 0.0928 6.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4337 -66.9712 -74.1546 0.0000 0.0009 0.2332

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