GENERAL INFO

Title: 000097582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 O 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: -868.879643698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1142 -3.3091 0.0000 6.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8413 -85.8255 -96.7054 11.9111 0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -868.879672748 Eh
Zero-point correction 0.107052 Eh
Thermal correction to Energy 0.117957 Eh
Thermal correction to Enthalpy 0.118901 Eh
Thermal correction to Gibbs Free Energy 0.068979 Eh
Sum of electronic and zero-point Energies -868.772621 Eh
Sum of electronic and thermal Energies -868.761716 Eh
Sum of electronic and thermal Enthalpies -868.760772 Eh
Sum of electronic and thermal Free Energies -868.810694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9175 5.3474 0.0000 6.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0168 -77.5039 -96.7059 -15.1148 -0.0008 0.0008

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