GENERAL INFO

Title: 000177188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 2 N 2 O 2 S 2
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: -2747.44731111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0001 2.2878 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9952 -188.4822 -188.1257 -3.5821 -0.0012 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -2747.44724149 Eh
Zero-point correction 0.337034 Eh
Thermal correction to Energy 0.363987 Eh
Thermal correction to Enthalpy 0.364931 Eh
Thermal correction to Gibbs Free Energy 0.275100 Eh
Sum of electronic and zero-point Energies -2747.110208 Eh
Sum of electronic and thermal Energies -2747.083254 Eh
Sum of electronic and thermal Enthalpies -2747.082310 Eh
Sum of electronic and thermal Free Energies -2747.172142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0009 -2.2884 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9541 -189.5228 -189.0011 6.1928 -0.0026 -0.0077

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