GENERAL INFO

Title: 000098065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62181
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: -783.479027015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 -1.0408 2.3997 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9190 -67.9901 -67.7796 -0.9531 1.5204 2.3961

JOB |

Energies

Energy Value Units
SCF Done: -783.479045195 Eh
Zero-point correction 0.158379 Eh
Thermal correction to Energy 0.168307 Eh
Thermal correction to Enthalpy 0.169251 Eh
Thermal correction to Gibbs Free Energy 0.122319 Eh
Sum of electronic and zero-point Energies -783.320666 Eh
Sum of electronic and thermal Energies -783.310739 Eh
Sum of electronic and thermal Enthalpies -783.309794 Eh
Sum of electronic and thermal Free Energies -783.356726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2605 2.3859 -1.0416 2.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5127 -69.5793 -65.5135 1.0341 -0.6205 -0.0741

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