GENERAL INFO

Title: 000187905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 2 O 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: -960.112256212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5540 -0.0013 1.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0498 -108.2321 -123.5463 0.0000 0.0000 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -960.112256209 Eh
Zero-point correction 0.140916 Eh
Thermal correction to Energy 0.153803 Eh
Thermal correction to Enthalpy 0.154747 Eh
Thermal correction to Gibbs Free Energy 0.099673 Eh
Sum of electronic and zero-point Energies -959.971340 Eh
Sum of electronic and thermal Energies -959.958453 Eh
Sum of electronic and thermal Enthalpies -959.957509 Eh
Sum of electronic and thermal Free Energies -960.012583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5540 -0.0019 1.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0498 -106.8610 -123.5463 0.0000 0.0000 -0.0164

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