GENERAL INFO

Title: 000211599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7BrCl2O3S
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: -2017.41751280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4893 -2.4487 1.4297 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6646 -136.5318 -149.3285 10.2080 0.1331 5.9900

JOB |

Energies

Energy Value Units
SCF Done: -2017.41750732 Eh
Zero-point correction 0.157903 Eh
Thermal correction to Energy 0.176824 Eh
Thermal correction to Enthalpy 0.177768 Eh
Thermal correction to Gibbs Free Energy 0.106022 Eh
Sum of electronic and zero-point Energies -2017.259605 Eh
Sum of electronic and thermal Energies -2017.240684 Eh
Sum of electronic and thermal Enthalpies -2017.239740 Eh
Sum of electronic and thermal Free Energies -2017.311485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8051 2.4556 -0.9850 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3707 -136.3404 -147.3483 -13.2419 0.3815 7.8472

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