GENERAL INFO

Title: 000096635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2 O 3 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: -959.227418225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.8446 4.9612 5.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7152 -110.2152 -112.7824 -4.1351 2.0327 -0.2094

JOB |

Energies

Energy Value Units
SCF Done: -959.227403476 Eh
Zero-point correction 0.144745 Eh
Thermal correction to Energy 0.160338 Eh
Thermal correction to Enthalpy 0.161282 Eh
Thermal correction to Gibbs Free Energy 0.097383 Eh
Sum of electronic and zero-point Energies -959.082658 Eh
Sum of electronic and thermal Energies -959.067066 Eh
Sum of electronic and thermal Enthalpies -959.066121 Eh
Sum of electronic and thermal Free Energies -959.130020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1236 -0.6990 5.5124 5.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0089 -108.9180 -109.6030 -3.4817 -1.4394 1.2061

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