GENERAL INFO

Title: 000280915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12OS
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: -708.636460608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6430 0.6698 -0.7175 1.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5398 -59.2762 -61.1198 -0.3037 -0.9298 3.0040

JOB |

Energies

Energy Value Units
SCF Done: -708.636428223 Eh
Zero-point correction 0.166800 Eh
Thermal correction to Energy 0.176849 Eh
Thermal correction to Enthalpy 0.177794 Eh
Thermal correction to Gibbs Free Energy 0.132196 Eh
Sum of electronic and zero-point Energies -708.469628 Eh
Sum of electronic and thermal Energies -708.459579 Eh
Sum of electronic and thermal Enthalpies -708.458635 Eh
Sum of electronic and thermal Free Energies -708.504233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 1.0451 0.0407 1.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3468 -63.3038 -57.1521 -1.2354 0.0040 -0.0280

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