GENERAL INFO

Title: 000111447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 8 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: -1866.94936056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9472 1.4872 -3.6889 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0402 -148.5859 -158.8741 -15.0668 10.2063 -0.4419

JOB |

Energies

Energy Value Units
SCF Done: -1866.94935945 Eh
Zero-point correction 0.346643 Eh
Thermal correction to Energy 0.372193 Eh
Thermal correction to Enthalpy 0.373137 Eh
Thermal correction to Gibbs Free Energy 0.288591 Eh
Sum of electronic and zero-point Energies -1866.602716 Eh
Sum of electronic and thermal Energies -1866.577167 Eh
Sum of electronic and thermal Enthalpies -1866.576223 Eh
Sum of electronic and thermal Free Energies -1866.660768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0112 -1.1926 3.7616 4.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2720 -139.6425 -160.5411 15.4501 -8.2258 0.1096

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