GENERAL INFO

Title: 000262747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O5S2
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: -1602.26539469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5456 -1.0593 -0.6356 3.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7066 -113.5643 -125.5719 11.1190 -2.6375 0.5832

JOB |

Energies

Energy Value Units
SCF Done: -1602.26544945 Eh
Zero-point correction 0.302328 Eh
Thermal correction to Energy 0.325419 Eh
Thermal correction to Enthalpy 0.326363 Eh
Thermal correction to Gibbs Free Energy 0.245217 Eh
Sum of electronic and zero-point Energies -1601.963121 Eh
Sum of electronic and thermal Energies -1601.940030 Eh
Sum of electronic and thermal Enthalpies -1601.939086 Eh
Sum of electronic and thermal Free Energies -1602.020232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6956 -0.3852 -0.5277 3.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7898 -117.0317 -124.8933 7.6703 -1.8686 1.3226

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