GENERAL INFO

Title: 000176477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 4 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: -3552.14936386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1619 3.7593 -1.6026 7.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3130 -184.4742 -206.7286 6.1531 -27.9123 -9.9090

JOB |

Energies

Energy Value Units
SCF Done: -3552.14931829 Eh
Zero-point correction 0.240635 Eh
Thermal correction to Energy 0.268633 Eh
Thermal correction to Enthalpy 0.269577 Eh
Thermal correction to Gibbs Free Energy 0.180193 Eh
Sum of electronic and zero-point Energies -3551.908683 Eh
Sum of electronic and thermal Energies -3551.880685 Eh
Sum of electronic and thermal Enthalpies -3551.879741 Eh
Sum of electronic and thermal Free Energies -3551.969125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7072 2.4683 1.8945 7.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9749 -190.1452 -198.7882 2.4374 -26.2544 16.7564

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