GENERAL INFO

Title: 000068224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 O 2 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: -1559.91220115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8563 0.0000 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7859 -131.0483 -133.7696 0.0000 0.0041 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1559.91220115 Eh
Zero-point correction 0.188886 Eh
Thermal correction to Energy 0.204922 Eh
Thermal correction to Enthalpy 0.205866 Eh
Thermal correction to Gibbs Free Energy 0.141852 Eh
Sum of electronic and zero-point Energies -1559.723315 Eh
Sum of electronic and thermal Energies -1559.707279 Eh
Sum of electronic and thermal Enthalpies -1559.706335 Eh
Sum of electronic and thermal Free Energies -1559.770349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8563 0.0000 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7860 -131.9083 -133.7696 0.0000 -0.0041 0.0000

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