GENERAL INFO

Title: 000080598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 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: -642.661657588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5485 -0.4167 0.0001 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0007 -61.6715 -68.6430 -0.6868 0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -642.661633476 Eh
Zero-point correction 0.086952 Eh
Thermal correction to Energy 0.094660 Eh
Thermal correction to Enthalpy 0.095604 Eh
Thermal correction to Gibbs Free Energy 0.053321 Eh
Sum of electronic and zero-point Energies -642.574681 Eh
Sum of electronic and thermal Energies -642.566974 Eh
Sum of electronic and thermal Enthalpies -642.566029 Eh
Sum of electronic and thermal Free Energies -642.608313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1544 -1.1131 -0.0001 1.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6216 -60.6066 -68.6430 -3.2243 0.0009 -0.0004

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