GENERAL INFO

Title: 000265963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Cl4N2O2S2
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: -3670.84380640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 1.9783 -2.2195 2.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4666 -242.4755 -231.1282 -6.3543 4.4094 -7.6723

JOB |

Energies

Energy Value Units
SCF Done: -3670.84370267 Eh
Zero-point correction 0.407515 Eh
Thermal correction to Energy 0.441111 Eh
Thermal correction to Enthalpy 0.442056 Eh
Thermal correction to Gibbs Free Energy 0.330514 Eh
Sum of electronic and zero-point Energies -3670.436187 Eh
Sum of electronic and thermal Energies -3670.402591 Eh
Sum of electronic and thermal Enthalpies -3670.401647 Eh
Sum of electronic and thermal Free Energies -3670.513189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 1.0312 -2.7858 2.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8312 -247.3491 -228.4511 -0.4906 5.6599 -0.0564

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