GENERAL INFO

Title: 000232026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrS
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: -759.195758761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6247 0.7366 0.9050 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8697 -77.7676 -84.2789 4.2588 1.9043 -5.1910

JOB |

Energies

Energy Value Units
SCF Done: -759.195742551 Eh
Zero-point correction 0.149241 Eh
Thermal correction to Energy 0.160937 Eh
Thermal correction to Enthalpy 0.161881 Eh
Thermal correction to Gibbs Free Energy 0.107819 Eh
Sum of electronic and zero-point Energies -759.046501 Eh
Sum of electronic and thermal Energies -759.034806 Eh
Sum of electronic and thermal Enthalpies -759.033862 Eh
Sum of electronic and thermal Free Energies -759.087924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5431 -0.8862 0.9137 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7054 -77.3494 -84.0436 4.6850 -3.1015 5.1295

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