GENERAL INFO

Title: 000265415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2S
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: -1011.93548737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3120 -6.4707 1.1997 6.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3207 -106.2685 -101.9465 1.1152 -6.0696 -0.5793

JOB |

Energies

Energy Value Units
SCF Done: -1011.93549997 Eh
Zero-point correction 0.209053 Eh
Thermal correction to Energy 0.222023 Eh
Thermal correction to Enthalpy 0.222967 Eh
Thermal correction to Gibbs Free Energy 0.169554 Eh
Sum of electronic and zero-point Energies -1011.726447 Eh
Sum of electronic and thermal Energies -1011.713477 Eh
Sum of electronic and thermal Enthalpies -1011.712533 Eh
Sum of electronic and thermal Free Energies -1011.765946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0728 -6.3907 -1.7401 6.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9110 -103.8774 -102.3078 0.7878 -5.5196 0.1158

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