GENERAL INFO

Title: 000076590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 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: -578.110640864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8784 -0.4455 0.0004 1.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5176 -63.8745 -69.4971 2.3548 -0.0027 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -578.110646281 Eh
Zero-point correction 0.045590 Eh
Thermal correction to Energy 0.052672 Eh
Thermal correction to Enthalpy 0.053616 Eh
Thermal correction to Gibbs Free Energy 0.011357 Eh
Sum of electronic and zero-point Energies -578.065056 Eh
Sum of electronic and thermal Energies -578.057974 Eh
Sum of electronic and thermal Enthalpies -578.057030 Eh
Sum of electronic and thermal Free Energies -578.099289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2824 1.9098 0.0004 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7807 -55.4422 -69.4973 0.4141 -0.0005 0.0035

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