GENERAL INFO

Title: 000084314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -604.594813031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0546 -1.7299 0.0000 2.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7240 -55.3909 -61.3078 -1.0450 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -604.594829196 Eh
Zero-point correction 0.082723 Eh
Thermal correction to Energy 0.090212 Eh
Thermal correction to Enthalpy 0.091156 Eh
Thermal correction to Gibbs Free Energy 0.048871 Eh
Sum of electronic and zero-point Energies -604.512107 Eh
Sum of electronic and thermal Energies -604.504617 Eh
Sum of electronic and thermal Enthalpies -604.503673 Eh
Sum of electronic and thermal Free Energies -604.545959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 1.4208 0.0000 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0752 -53.8661 -61.3083 -0.0235 -0.0002 0.0001

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