GENERAL INFO

Title: 000252586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2S2
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: -1487.25972752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 2.3445 4.7928 5.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8722 -119.8045 -132.2881 8.0856 7.4938 -3.7741

JOB |

Energies

Energy Value Units
SCF Done: -1487.25966809 Eh
Zero-point correction 0.241800 Eh
Thermal correction to Energy 0.259920 Eh
Thermal correction to Enthalpy 0.260864 Eh
Thermal correction to Gibbs Free Energy 0.190405 Eh
Sum of electronic and zero-point Energies -1487.017868 Eh
Sum of electronic and thermal Energies -1486.999748 Eh
Sum of electronic and thermal Enthalpies -1486.998804 Eh
Sum of electronic and thermal Free Energies -1487.069263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 4.8024 -2.3113 5.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6318 -125.3971 -123.7002 -8.3402 0.6210 5.5218

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