GENERAL INFO

Title: 000104468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Br 3 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: -779.243794809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 -0.9228 0.0718 0.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0324 -98.4230 -98.2945 7.3842 -1.3386 -0.4992

JOB |

Energies

Energy Value Units
SCF Done: -779.243760450 Eh
Zero-point correction 0.048703 Eh
Thermal correction to Energy 0.060446 Eh
Thermal correction to Enthalpy 0.061390 Eh
Thermal correction to Gibbs Free Energy 0.007153 Eh
Sum of electronic and zero-point Energies -779.195058 Eh
Sum of electronic and thermal Energies -779.183315 Eh
Sum of electronic and thermal Enthalpies -779.182371 Eh
Sum of electronic and thermal Free Energies -779.236607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 -0.9635 0.0035 0.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2531 -103.2282 -98.4251 2.0182 -0.0169 -0.0047

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