GENERAL INFO

Title: 000176690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 2 S 3
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: -1680.89672748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3622 -0.0587 1.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3132 -125.7152 -146.2011 0.0002 0.0024 0.5260

JOB |

Energies

Energy Value Units
SCF Done: -1680.89673253 Eh
Zero-point correction 0.137751 Eh
Thermal correction to Energy 0.154319 Eh
Thermal correction to Enthalpy 0.155263 Eh
Thermal correction to Gibbs Free Energy 0.088189 Eh
Sum of electronic and zero-point Energies -1680.758981 Eh
Sum of electronic and thermal Energies -1680.742413 Eh
Sum of electronic and thermal Enthalpies -1680.741469 Eh
Sum of electronic and thermal Free Energies -1680.808544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3634 0.0096 1.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3131 -125.2471 -146.2096 0.0000 -0.0030 -0.0099

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