GENERAL INFO

Title: 000238673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2S
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: -976.403558434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0701 -1.3092 -0.8027 1.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8404 -91.4769 -87.0503 -3.8416 -3.8603 -6.8329

JOB |

Energies

Energy Value Units
SCF Done: -976.403568889 Eh
Zero-point correction 0.246133 Eh
Thermal correction to Energy 0.261995 Eh
Thermal correction to Enthalpy 0.262939 Eh
Thermal correction to Gibbs Free Energy 0.199500 Eh
Sum of electronic and zero-point Energies -976.157435 Eh
Sum of electronic and thermal Energies -976.141574 Eh
Sum of electronic and thermal Enthalpies -976.140630 Eh
Sum of electronic and thermal Free Energies -976.204069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3189 -0.3883 1.4535 1.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8850 -83.6908 -95.9419 -1.6559 1.4605 4.9249

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