GENERAL INFO

Title: 000221428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2S
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: -936.005763952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -0.0235 -0.0734 0.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4355 -78.4599 -92.1389 0.1778 3.5381 -0.6205

JOB |

Energies

Energy Value Units
SCF Done: -936.005755574 Eh
Zero-point correction 0.196573 Eh
Thermal correction to Energy 0.210215 Eh
Thermal correction to Enthalpy 0.211159 Eh
Thermal correction to Gibbs Free Energy 0.151269 Eh
Sum of electronic and zero-point Energies -935.809182 Eh
Sum of electronic and thermal Energies -935.795541 Eh
Sum of electronic and thermal Enthalpies -935.794597 Eh
Sum of electronic and thermal Free Energies -935.854487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 -0.0193 0.0744 0.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3830 -78.4331 -92.1798 0.0235 3.4963 -0.1478

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