GENERAL INFO

Title: 000226448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144049
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: -1407.53041880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.4793 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6867 -126.8861 -104.9242 0.0054 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1407.53041880 Eh
Zero-point correction 0.163911 Eh
Thermal correction to Energy 0.177579 Eh
Thermal correction to Enthalpy 0.178523 Eh
Thermal correction to Gibbs Free Energy 0.123789 Eh
Sum of electronic and zero-point Energies -1407.366508 Eh
Sum of electronic and thermal Energies -1407.352840 Eh
Sum of electronic and thermal Enthalpies -1407.351896 Eh
Sum of electronic and thermal Free Energies -1407.406630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.4793 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6867 -126.8861 -104.3314 -0.0003 0.0000 -0.0008

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