GENERAL INFO

Title: 000072556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 O 4 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: -2821.64913843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 0.0086 3.3695 3.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0040 -171.1946 -193.0339 -42.4398 -0.0455 0.0587

JOB |

Energies

Energy Value Units
SCF Done: -2821.64884855 Eh
Zero-point correction 0.332800 Eh
Thermal correction to Energy 0.361542 Eh
Thermal correction to Enthalpy 0.362486 Eh
Thermal correction to Gibbs Free Energy 0.267926 Eh
Sum of electronic and zero-point Energies -2821.316049 Eh
Sum of electronic and thermal Energies -2821.287306 Eh
Sum of electronic and thermal Enthalpies -2821.286362 Eh
Sum of electronic and thermal Free Energies -2821.380923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -3.3689 0.0043 3.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0794 -187.7581 -197.1308 0.0108 -5.8443 -0.0107

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