GENERAL INFO

Title: 000124523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -3553.37650289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5195 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1165 -200.4394 -206.2210 -57.6780 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3553.37650021 Eh
Zero-point correction 0.262703 Eh
Thermal correction to Energy 0.291952 Eh
Thermal correction to Enthalpy 0.292896 Eh
Thermal correction to Gibbs Free Energy 0.198280 Eh
Sum of electronic and zero-point Energies -3553.113797 Eh
Sum of electronic and thermal Energies -3553.084548 Eh
Sum of electronic and thermal Enthalpies -3553.083604 Eh
Sum of electronic and thermal Free Energies -3553.178221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5195 0.0000 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5481 -206.4583 -202.0070 -0.0001 -57.6659 0.0000

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