GENERAL INFO

Title: 000188444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 N 1 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: -809.993630274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7234 2.9577 -0.0008 3.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7813 -68.8152 -82.9437 -3.5832 0.0058 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -809.993646757 Eh
Zero-point correction 0.095034 Eh
Thermal correction to Energy 0.104222 Eh
Thermal correction to Enthalpy 0.105166 Eh
Thermal correction to Gibbs Free Energy 0.059112 Eh
Sum of electronic and zero-point Energies -809.898612 Eh
Sum of electronic and thermal Energies -809.889425 Eh
Sum of electronic and thermal Enthalpies -809.888480 Eh
Sum of electronic and thermal Free Energies -809.934535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5539 3.0498 0.0008 3.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0246 -67.7602 -82.9437 7.4793 0.0065 -0.0009

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