GENERAL INFO

Title: 000106933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 10 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: -1938.27019603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 10.4094 -0.0056 10.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4779 -158.6650 -136.2011 -0.0096 10.3710 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -1938.27015712 Eh
Zero-point correction 0.286807 Eh
Thermal correction to Energy 0.314322 Eh
Thermal correction to Enthalpy 0.315266 Eh
Thermal correction to Gibbs Free Energy 0.222872 Eh
Sum of electronic and zero-point Energies -1937.983351 Eh
Sum of electronic and thermal Energies -1937.955836 Eh
Sum of electronic and thermal Enthalpies -1937.954891 Eh
Sum of electronic and thermal Free Energies -1938.047285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0096 10.4099 10.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3213 -134.3636 -159.3048 -0.8488 0.0007 -0.0223

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