GENERAL INFO

Title: 000190026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Br 1 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: -601.346921873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8809 -3.9861 -0.0006 4.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4370 -46.2433 -52.6936 4.1783 0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -601.346921167 Eh
Zero-point correction 0.044348 Eh
Thermal correction to Energy 0.051299 Eh
Thermal correction to Enthalpy 0.052244 Eh
Thermal correction to Gibbs Free Energy 0.011986 Eh
Sum of electronic and zero-point Energies -601.302573 Eh
Sum of electronic and thermal Energies -601.295622 Eh
Sum of electronic and thermal Enthalpies -601.294678 Eh
Sum of electronic and thermal Free Energies -601.334935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5278 4.6748 -0.0006 4.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4709 -43.9202 -52.6936 6.9649 -0.0006 -0.0008

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