GENERAL INFO

Title: 000080597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50521
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: -642.661585624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6351 0.4377 0.0067 0.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5014 -52.9983 -68.5697 2.5668 -0.0165 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -642.661566460 Eh
Zero-point correction 0.086753 Eh
Thermal correction to Energy 0.094690 Eh
Thermal correction to Enthalpy 0.095634 Eh
Thermal correction to Gibbs Free Energy 0.052435 Eh
Sum of electronic and zero-point Energies -642.574814 Eh
Sum of electronic and thermal Energies -642.566877 Eh
Sum of electronic and thermal Enthalpies -642.565933 Eh
Sum of electronic and thermal Free Energies -642.609132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6769 0.3694 0.0068 0.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0001 -52.3106 -68.5697 0.4846 -0.0175 -0.0218

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