GENERAL INFO

Title: 000177850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104914
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: -834.363185674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4873 0.0875 -0.8812 3.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1222 -82.1307 -92.2527 4.8296 -0.8340 6.2852

JOB |

Energies

Energy Value Units
SCF Done: -834.363183795 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 0.117116 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 -834.246068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 -0.3605 0.9150 3.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9037 -83.1937 -90.3322 -5.4980 2.1623 7.0999

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