GENERAL INFO

Title: 000228637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl4O4S2
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: -3435.59933986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0099 -0.2386 0.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5112 -192.3186 -174.8848 2.9584 -0.3476 -0.5968

JOB |

Energies

Energy Value Units
SCF Done: -3435.59932665 Eh
Zero-point correction 0.179456 Eh
Thermal correction to Energy 0.203774 Eh
Thermal correction to Enthalpy 0.204718 Eh
Thermal correction to Gibbs Free Energy 0.122533 Eh
Sum of electronic and zero-point Energies -3435.419870 Eh
Sum of electronic and thermal Energies -3435.395552 Eh
Sum of electronic and thermal Enthalpies -3435.394608 Eh
Sum of electronic and thermal Free Energies -3435.476793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.2385 0.0043 0.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9075 -175.0032 -191.9314 -0.0041 4.8130 0.0465

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