GENERAL INFO

Title: 000290016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Br4O2S
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: -757.416448146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -1.8977 -0.0129 1.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4380 -113.5420 -115.5687 -0.0209 0.2666 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -757.416478152 Eh
Zero-point correction 0.097428 Eh
Thermal correction to Energy 0.112767 Eh
Thermal correction to Enthalpy 0.113711 Eh
Thermal correction to Gibbs Free Energy 0.046960 Eh
Sum of electronic and zero-point Energies -757.319051 Eh
Sum of electronic and thermal Energies -757.303711 Eh
Sum of electronic and thermal Enthalpies -757.302767 Eh
Sum of electronic and thermal Free Energies -757.369518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0043 -1.8977 1.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9046 -115.1019 -117.1883 -0.9210 0.0025 0.0061

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