GENERAL INFO

Title: 000177849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -834.363185939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4869 -0.0886 -0.8821 3.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1191 -82.1515 -92.2324 -4.8336 -0.8299 -6.2982

JOB |

Energies

Energy Value Units
SCF Done: -834.363183916 Eh
Zero-point correction 0.156831 Eh
Thermal correction to Energy 0.168055 Eh
Thermal correction to Enthalpy 0.168999 Eh
Thermal correction to Gibbs Free Energy 0.117117 Eh
Sum of electronic and zero-point Energies -834.206353 Eh
Sum of electronic and thermal Energies -834.195129 Eh
Sum of electronic and thermal Enthalpies -834.194185 Eh
Sum of electronic and thermal Free Energies -834.246067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4616 -0.3613 0.9145 3.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9058 -83.1959 -90.3294 5.5005 -2.1592 7.1004

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