GENERAL INFO

Title: 000113282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 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: -867.926227993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5171 -0.4656 -1.0466 4.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3286 -79.7589 -85.8327 -5.5730 -7.3032 2.0346

JOB |

Energies

Energy Value Units
SCF Done: -867.926249775 Eh
Zero-point correction 0.098211 Eh
Thermal correction to Energy 0.109608 Eh
Thermal correction to Enthalpy 0.110553 Eh
Thermal correction to Gibbs Free Energy 0.059732 Eh
Sum of electronic and zero-point Energies -867.828039 Eh
Sum of electronic and thermal Energies -867.816641 Eh
Sum of electronic and thermal Enthalpies -867.815697 Eh
Sum of electronic and thermal Free Energies -867.866518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8920 2.2643 1.2013 4.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1797 -67.8183 -86.6868 8.2439 -4.6499 -4.5094

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