GENERAL INFO

Title: 000211689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrClNOS2
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: -1862.39979911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0670 -1.9792 0.3234 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2262 -145.1982 -136.9598 -0.7897 3.0862 -9.9423

JOB |

Energies

Energy Value Units
SCF Done: -1862.39974686 Eh
Zero-point correction 0.202820 Eh
Thermal correction to Energy 0.221370 Eh
Thermal correction to Enthalpy 0.222314 Eh
Thermal correction to Gibbs Free Energy 0.152237 Eh
Sum of electronic and zero-point Energies -1862.196927 Eh
Sum of electronic and thermal Energies -1862.178377 Eh
Sum of electronic and thermal Enthalpies -1862.177433 Eh
Sum of electronic and thermal Free Energies -1862.247510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8694 -2.3640 0.0339 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0189 -143.5176 -137.5570 -3.5048 4.8447 9.7497

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