GENERAL INFO

Title: 000095927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2 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: -1036.29850329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 4.3152 -0.0009 4.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6102 -145.6770 -113.7371 -0.0262 0.0201 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1036.29850329 Eh
Zero-point correction 0.164664 Eh
Thermal correction to Energy 0.180938 Eh
Thermal correction to Enthalpy 0.181882 Eh
Thermal correction to Gibbs Free Energy 0.116485 Eh
Sum of electronic and zero-point Energies -1036.133839 Eh
Sum of electronic and thermal Energies -1036.117565 Eh
Sum of electronic and thermal Enthalpies -1036.116621 Eh
Sum of electronic and thermal Free Energies -1036.182018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -4.3152 -0.0004 4.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6101 -150.4328 -113.7372 0.0014 -0.0363 -0.0081

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