GENERAL INFO

Title: 000291785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2S
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: -897.939376497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.3441 0.5109 1.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8826 -72.2944 -78.7438 -4.9580 -9.9566 -0.0963

JOB |

Energies

Energy Value Units
SCF Done: -897.939376875 Eh
Zero-point correction 0.190027 Eh
Thermal correction to Energy 0.203205 Eh
Thermal correction to Enthalpy 0.204149 Eh
Thermal correction to Gibbs Free Energy 0.149674 Eh
Sum of electronic and zero-point Energies -897.749350 Eh
Sum of electronic and thermal Energies -897.736172 Eh
Sum of electronic and thermal Enthalpies -897.735228 Eh
Sum of electronic and thermal Free Energies -897.789702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0393 -1.3525 0.4871 1.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1444 -72.9790 -78.2773 -5.2295 -9.8485 0.0244

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