GENERAL INFO

Title: 000288502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O2S2
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: -1407.70149759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6630 -0.3523 1.4159 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5901 -89.6696 -116.3109 5.3076 -3.5147 -6.2246

JOB |

Energies

Energy Value Units
SCF Done: -1407.70145870 Eh
Zero-point correction 0.164878 Eh
Thermal correction to Energy 0.179018 Eh
Thermal correction to Enthalpy 0.179962 Eh
Thermal correction to Gibbs Free Energy 0.122277 Eh
Sum of electronic and zero-point Energies -1407.536580 Eh
Sum of electronic and thermal Energies -1407.522440 Eh
Sum of electronic and thermal Enthalpies -1407.521496 Eh
Sum of electronic and thermal Free Energies -1407.579182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 0.0814 -1.3776 1.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8167 -86.7866 -115.8823 -2.6804 2.1698 -7.6600

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