GENERAL INFO

Title: 000269296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6Br2O2S
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: -692.602366865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7737 4.1603 -0.2428 4.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5055 -78.5928 -80.1756 -6.0879 1.7415 0.7238

JOB |

Energies

Energy Value Units
SCF Done: -692.602397206 Eh
Zero-point correction 0.088652 Eh
Thermal correction to Energy 0.100052 Eh
Thermal correction to Enthalpy 0.100996 Eh
Thermal correction to Gibbs Free Energy 0.046836 Eh
Sum of electronic and zero-point Energies -692.513745 Eh
Sum of electronic and thermal Energies -692.502345 Eh
Sum of electronic and thermal Enthalpies -692.501401 Eh
Sum of electronic and thermal Free Energies -692.555561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8381 -0.1257 4.1530 4.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6417 -80.2704 -73.9822 0.4029 -12.1933 -0.4126

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