GENERAL INFO

Title: 000271824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171721
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: -783.776868683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 0.8216 -0.8485 1.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3449 -65.8103 -63.3811 7.0126 2.4966 -3.6664

JOB |

Energies

Energy Value Units
SCF Done: -783.776876792 Eh
Zero-point correction 0.170982 Eh
Thermal correction to Energy 0.182479 Eh
Thermal correction to Enthalpy 0.183424 Eh
Thermal correction to Gibbs Free Energy 0.131735 Eh
Sum of electronic and zero-point Energies -783.605895 Eh
Sum of electronic and thermal Energies -783.594397 Eh
Sum of electronic and thermal Enthalpies -783.593453 Eh
Sum of electronic and thermal Free Energies -783.645141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0269 -0.8774 -0.6635 1.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7715 -62.7723 -64.9891 6.4050 -4.2585 3.6574

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