GENERAL INFO

Title: 000079574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1713.78911749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 -0.0642 -0.1409 0.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2599 -130.9859 -145.0905 28.3728 0.2484 -0.1000

JOB |

Energies

Energy Value Units
SCF Done: -1713.78900275 Eh
Zero-point correction 0.261312 Eh
Thermal correction to Energy 0.282811 Eh
Thermal correction to Enthalpy 0.283755 Eh
Thermal correction to Gibbs Free Energy 0.208596 Eh
Sum of electronic and zero-point Energies -1713.527691 Eh
Sum of electronic and thermal Energies -1713.506192 Eh
Sum of electronic and thermal Enthalpies -1713.505248 Eh
Sum of electronic and thermal Free Energies -1713.580407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 -0.0746 -0.1447 0.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1524 -144.0799 -145.0966 25.4822 0.7887 -0.2437

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