GENERAL INFO

Title: 000055676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -870.271559559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4771 -1.2249 -2.0238 2.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7787 -82.2671 -89.8813 5.5856 9.5266 -6.8316

JOB |

Energies

Energy Value Units
SCF Done: -870.271514945 Eh
Zero-point correction 0.130142 Eh
Thermal correction to Energy 0.142444 Eh
Thermal correction to Enthalpy 0.143388 Eh
Thermal correction to Gibbs Free Energy 0.087016 Eh
Sum of electronic and zero-point Energies -870.141373 Eh
Sum of electronic and thermal Energies -870.129071 Eh
Sum of electronic and thermal Enthalpies -870.128127 Eh
Sum of electronic and thermal Free Energies -870.184499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 2.3985 -0.0334 2.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3165 -92.1359 -78.2564 -13.6086 0.1522 0.1892

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