GENERAL INFO

Title: 000153302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 6 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: -1865.25335895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 1.7585 -2.1978 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1453 -155.8883 -153.6867 8.6182 0.6962 11.2338

JOB |

Energies

Energy Value Units
SCF Done: -1865.25336486 Eh
Zero-point correction 0.294269 Eh
Thermal correction to Energy 0.317266 Eh
Thermal correction to Enthalpy 0.318210 Eh
Thermal correction to Gibbs Free Energy 0.239891 Eh
Sum of electronic and zero-point Energies -1864.959096 Eh
Sum of electronic and thermal Energies -1864.936099 Eh
Sum of electronic and thermal Enthalpies -1864.935154 Eh
Sum of electronic and thermal Free Energies -1865.013474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2777 -1.7873 2.1738 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1888 -156.0309 -153.1630 -8.7590 -0.6149 10.9978

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