GENERAL INFO

Title: 000139952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1 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: -784.708139784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0916 1.2351 -1.8261 4.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1746 -62.6118 -67.9080 -1.4614 3.4321 -1.1606

JOB |

Energies

Energy Value Units
SCF Done: -784.708135030 Eh
Zero-point correction 0.181739 Eh
Thermal correction to Energy 0.192275 Eh
Thermal correction to Enthalpy 0.193219 Eh
Thermal correction to Gibbs Free Energy 0.145430 Eh
Sum of electronic and zero-point Energies -784.526396 Eh
Sum of electronic and thermal Energies -784.515860 Eh
Sum of electronic and thermal Enthalpies -784.514916 Eh
Sum of electronic and thermal Free Energies -784.562705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3252 1.1012 1.2955 4.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3690 -61.6974 -68.1512 -0.4725 2.6661 -0.1616

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