GENERAL INFO

Title: 000237752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144326
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: -1716.88261384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8676 0.8913 2.5688 2.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2550 -136.8411 -146.9060 7.0540 -5.0891 -7.4669

JOB |

Energies

Energy Value Units
SCF Done: -1716.88256216 Eh
Zero-point correction 0.300374 Eh
Thermal correction to Energy 0.321042 Eh
Thermal correction to Enthalpy 0.321986 Eh
Thermal correction to Gibbs Free Energy 0.245862 Eh
Sum of electronic and zero-point Energies -1716.582188 Eh
Sum of electronic and thermal Energies -1716.561520 Eh
Sum of electronic and thermal Enthalpies -1716.560576 Eh
Sum of electronic and thermal Free Energies -1716.636701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3272 1.0830 2.6205 2.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6556 -150.3982 -150.2764 3.7317 2.1411 -0.1865

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