GENERAL INFO

Title: 000179960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109795
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: -1559.73779901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0229 -145.9130 -133.7421 -38.8054 -0.0387 -0.0292

JOB |

Energies

Energy Value Units
SCF Done: -1559.73781994 Eh
Zero-point correction 0.181765 Eh
Thermal correction to Energy 0.200924 Eh
Thermal correction to Enthalpy 0.201868 Eh
Thermal correction to Gibbs Free Energy 0.128360 Eh
Sum of electronic and zero-point Energies -1559.556055 Eh
Sum of electronic and thermal Energies -1559.536896 Eh
Sum of electronic and thermal Enthalpies -1559.535952 Eh
Sum of electronic and thermal Free Energies -1559.609460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6080 -133.3302 -133.7416 47.0619 0.0001 0.0003

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