GENERAL INFO

Title: 000080407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -783.521826358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4109 -2.2578 0.8320 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1588 -61.6122 -68.8790 -3.8233 -3.9258 0.9859

JOB |

Energies

Energy Value Units
SCF Done: -783.521843598 Eh
Zero-point correction 0.156579 Eh
Thermal correction to Energy 0.166958 Eh
Thermal correction to Enthalpy 0.167903 Eh
Thermal correction to Gibbs Free Energy 0.119789 Eh
Sum of electronic and zero-point Energies -783.365264 Eh
Sum of electronic and thermal Energies -783.354885 Eh
Sum of electronic and thermal Enthalpies -783.353941 Eh
Sum of electronic and thermal Free Energies -783.402055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5097 -2.2870 -0.2732 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2745 -62.7123 -67.8003 3.9389 -4.2928 -2.0582

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