GENERAL INFO

Title: 000222478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2S
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: -783.787562185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4559 0.3230 2.1166 2.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7240 -67.2572 -64.6803 -4.8631 0.0634 -1.4652

JOB |

Energies

Energy Value Units
SCF Done: -783.787531267 Eh
Zero-point correction 0.172026 Eh
Thermal correction to Energy 0.183851 Eh
Thermal correction to Enthalpy 0.184795 Eh
Thermal correction to Gibbs Free Energy 0.131357 Eh
Sum of electronic and zero-point Energies -783.615506 Eh
Sum of electronic and thermal Energies -783.603680 Eh
Sum of electronic and thermal Enthalpies -783.602736 Eh
Sum of electronic and thermal Free Energies -783.656174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2572 -0.8062 -2.0190 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8768 -67.9344 -62.9925 4.5298 -1.4010 -0.8232

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