GENERAL INFO

Title: 000038669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3 S 2
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: -1487.57930043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2639 -0.2961 0.0266 3.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8385 -97.0380 -124.3173 -16.9676 2.0601 -1.5677

JOB |

Energies

Energy Value Units
SCF Done: -1487.57924948 Eh
Zero-point correction 0.258469 Eh
Thermal correction to Energy 0.276848 Eh
Thermal correction to Enthalpy 0.277792 Eh
Thermal correction to Gibbs Free Energy 0.211737 Eh
Sum of electronic and zero-point Energies -1487.320781 Eh
Sum of electronic and thermal Energies -1487.302401 Eh
Sum of electronic and thermal Enthalpies -1487.301457 Eh
Sum of electronic and thermal Free Energies -1487.367512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2252 -0.5758 0.0867 3.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2722 -99.7933 -124.4030 -16.0810 0.7816 -0.6954

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