GENERAL INFO

Title: 000145260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2 S 1
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: -937.018158868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5121 0.0001 -0.2094 7.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4834 -76.4768 -89.8466 -0.0004 1.0357 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -937.018185620 Eh
Zero-point correction 0.222172 Eh
Thermal correction to Energy 0.233641 Eh
Thermal correction to Enthalpy 0.234585 Eh
Thermal correction to Gibbs Free Energy 0.184965 Eh
Sum of electronic and zero-point Energies -936.796014 Eh
Sum of electronic and thermal Energies -936.784545 Eh
Sum of electronic and thermal Enthalpies -936.783601 Eh
Sum of electronic and thermal Free Energies -936.833221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5078 0.0001 0.3329 7.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6065 -76.4766 -89.8701 -0.0002 -1.1519 0.0005

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