GENERAL INFO

Title: 000272136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrOS
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: -986.600407352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8332 1.6155 -1.8582 3.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0996 -109.7912 -109.3139 8.9837 -2.4904 -3.1311

JOB |

Energies

Energy Value Units
SCF Done: -986.600407765 Eh
Zero-point correction 0.178065 Eh
Thermal correction to Energy 0.192504 Eh
Thermal correction to Enthalpy 0.193448 Eh
Thermal correction to Gibbs Free Energy 0.132519 Eh
Sum of electronic and zero-point Energies -986.422343 Eh
Sum of electronic and thermal Energies -986.407904 Eh
Sum of electronic and thermal Enthalpies -986.406960 Eh
Sum of electronic and thermal Free Energies -986.467889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3083 1.7722 -0.0637 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0181 -100.7831 -112.7189 8.6524 4.3845 1.3400

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