GENERAL INFO

Title: 000233552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2S2
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: -1716.88362428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 3.8289 0.0830 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1846 -143.6155 -159.8110 0.3846 -5.4639 0.3661

JOB |

Energies

Energy Value Units
SCF Done: -1716.88363158 Eh
Zero-point correction 0.296216 Eh
Thermal correction to Energy 0.318854 Eh
Thermal correction to Enthalpy 0.319799 Eh
Thermal correction to Gibbs Free Energy 0.238236 Eh
Sum of electronic and zero-point Energies -1716.587415 Eh
Sum of electronic and thermal Energies -1716.564777 Eh
Sum of electronic and thermal Enthalpies -1716.563833 Eh
Sum of electronic and thermal Free Energies -1716.645396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 3.8292 0.0669 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0647 -144.9516 -159.9324 0.3314 -5.0971 0.2969

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