GENERAL INFO

Title: 000221257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrClO3S
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: -1558.04271499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 0.8561 2.2498 3.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3079 -118.6105 -137.7280 0.8161 1.7904 -8.9053

JOB |

Energies

Energy Value Units
SCF Done: -1558.04268458 Eh
Zero-point correction 0.167570 Eh
Thermal correction to Energy 0.185253 Eh
Thermal correction to Enthalpy 0.186197 Eh
Thermal correction to Gibbs Free Energy 0.116026 Eh
Sum of electronic and zero-point Energies -1557.875114 Eh
Sum of electronic and thermal Energies -1557.857432 Eh
Sum of electronic and thermal Enthalpies -1557.856488 Eh
Sum of electronic and thermal Free Energies -1557.926659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9712 -0.9922 -2.1823 3.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5495 -119.3374 -137.1830 0.0897 0.4491 -9.6671

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