GENERAL INFO

Title: 000210695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrClN2OS2
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: -1879.57957705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0585 -2.3180 1.1730 6.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8838 -154.6399 -135.5166 -3.5529 4.6955 15.7638

JOB |

Energies

Energy Value Units
SCF Done: -1879.57960657 Eh
Zero-point correction 0.214845 Eh
Thermal correction to Energy 0.233540 Eh
Thermal correction to Enthalpy 0.234484 Eh
Thermal correction to Gibbs Free Energy 0.164036 Eh
Sum of electronic and zero-point Energies -1879.364762 Eh
Sum of electronic and thermal Energies -1879.346067 Eh
Sum of electronic and thermal Enthalpies -1879.345122 Eh
Sum of electronic and thermal Free Energies -1879.415571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1643 4.9860 -1.1186 6.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0291 -152.4674 -128.0961 -22.1937 -3.1146 -2.2067

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