GENERAL INFO

Title: 000284439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO2S
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: -1100.79240977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1673 -7.5056 -0.0161 7.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8595 -133.4516 -115.6597 9.8208 0.0728 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -1100.79240122 Eh
Zero-point correction 0.206773 Eh
Thermal correction to Energy 0.223233 Eh
Thermal correction to Enthalpy 0.224178 Eh
Thermal correction to Gibbs Free Energy 0.158610 Eh
Sum of electronic and zero-point Energies -1100.585628 Eh
Sum of electronic and thermal Energies -1100.569168 Eh
Sum of electronic and thermal Enthalpies -1100.568224 Eh
Sum of electronic and thermal Free Energies -1100.633791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4247 7.5838 -0.0300 7.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5081 -126.1847 -115.6602 7.9127 -0.0997 0.0596

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