GENERAL INFO

Title: 000247703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O8S2
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: -1866.59282722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8282 2.7183 -0.0266 2.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5715 -111.7418 -165.9910 -20.0696 15.1853 5.7167

JOB |

Energies

Energy Value Units
SCF Done: -1866.59259880 Eh
Zero-point correction 0.341009 Eh
Thermal correction to Energy 0.366094 Eh
Thermal correction to Enthalpy 0.367038 Eh
Thermal correction to Gibbs Free Energy 0.281893 Eh
Sum of electronic and zero-point Energies -1866.251590 Eh
Sum of electronic and thermal Energies -1866.226505 Eh
Sum of electronic and thermal Enthalpies -1866.225561 Eh
Sum of electronic and thermal Free Energies -1866.310706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 1.0256 -0.0375 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7169 -178.0795 -158.1515 -28.1962 2.1840 8.7426

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