GENERAL INFO

Title: 000034163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 1 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: -795.125213213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4904 -0.0010 -1.2348 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9267 -72.5796 -89.2206 0.0050 1.0666 0.0493

JOB |

Energies

Energy Value Units
SCF Done: -795.125222748 Eh
Zero-point correction 0.125117 Eh
Thermal correction to Energy 0.135023 Eh
Thermal correction to Enthalpy 0.135967 Eh
Thermal correction to Gibbs Free Energy 0.087542 Eh
Sum of electronic and zero-point Energies -795.000106 Eh
Sum of electronic and thermal Energies -794.990200 Eh
Sum of electronic and thermal Enthalpies -794.989256 Eh
Sum of electronic and thermal Free Energies -795.037681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5936 -0.9990 0.0408 2.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5292 -89.2010 -72.6144 -0.3431 0.0028 0.7616

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