GENERAL INFO

Title: 000275687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2S2
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: -1447.97563664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 6.1029 1.0010 6.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8320 -125.9876 -110.5579 3.2117 1.9700 -3.3240

JOB |

Energies

Energy Value Units
SCF Done: -1447.97563453 Eh
Zero-point correction 0.213186 Eh
Thermal correction to Energy 0.229689 Eh
Thermal correction to Enthalpy 0.230633 Eh
Thermal correction to Gibbs Free Energy 0.165786 Eh
Sum of electronic and zero-point Energies -1447.762449 Eh
Sum of electronic and thermal Energies -1447.745945 Eh
Sum of electronic and thermal Enthalpies -1447.745001 Eh
Sum of electronic and thermal Free Energies -1447.809848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 2.9037 -5.4868 6.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7694 -112.2982 -123.6402 -0.2953 5.4695 6.1333

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