GENERAL INFO

Title: 000290264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrClO2S
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: -1637.65683908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1914 -1.7753 2.9733 3.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8363 -149.7923 -147.3487 -3.7897 -4.1374 -5.0566

JOB |

Energies

Energy Value Units
SCF Done: -1637.65676195 Eh
Zero-point correction 0.234599 Eh
Thermal correction to Energy 0.254015 Eh
Thermal correction to Enthalpy 0.254959 Eh
Thermal correction to Gibbs Free Energy 0.181683 Eh
Sum of electronic and zero-point Energies -1637.422163 Eh
Sum of electronic and thermal Energies -1637.402747 Eh
Sum of electronic and thermal Enthalpies -1637.401803 Eh
Sum of electronic and thermal Free Energies -1637.475079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2868 -1.6746 -2.9917 3.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1860 -147.4093 -147.9039 3.0442 -3.6467 5.9480

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