GENERAL INFO

Title: 000059122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 2 N 3 O 6 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: -3102.93583765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9990 1.7459 1.1043 5.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4153 -233.7844 -248.6633 -15.0814 -5.6938 12.1536

JOB |

Energies

Energy Value Units
SCF Done: -3102.93581849 Eh
Zero-point correction 0.362657 Eh
Thermal correction to Energy 0.395864 Eh
Thermal correction to Enthalpy 0.396808 Eh
Thermal correction to Gibbs Free Energy 0.293983 Eh
Sum of electronic and zero-point Energies -3102.573162 Eh
Sum of electronic and thermal Energies -3102.539955 Eh
Sum of electronic and thermal Enthalpies -3102.539011 Eh
Sum of electronic and thermal Free Energies -3102.641835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9906 0.0400 2.0853 5.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4796 -255.5189 -227.2593 -1.6048 16.6118 -0.2989

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