GENERAL INFO

Title: 000279786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO4S2
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: -1610.87121834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 0.2053 -0.0933 0.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5294 -159.8424 -140.9819 10.8775 2.8962 1.3993

JOB |

Energies

Energy Value Units
SCF Done: -1610.87125740 Eh
Zero-point correction 0.208421 Eh
Thermal correction to Energy 0.228892 Eh
Thermal correction to Enthalpy 0.229836 Eh
Thermal correction to Gibbs Free Energy 0.156072 Eh
Sum of electronic and zero-point Energies -1610.662836 Eh
Sum of electronic and thermal Energies -1610.642366 Eh
Sum of electronic and thermal Enthalpies -1610.641421 Eh
Sum of electronic and thermal Free Energies -1610.715185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2733 0.0170 -0.2502 0.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1494 -145.0334 -155.2409 2.7731 13.0957 -7.5429

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