GENERAL INFO

Title: 000279586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2S
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: -896.737731294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7426 -0.9062 2.3321 2.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4717 -74.8241 -80.8288 -8.5716 2.9098 -1.2841

JOB |

Energies

Energy Value Units
SCF Done: -896.737710088 Eh
Zero-point correction 0.167675 Eh
Thermal correction to Energy 0.180313 Eh
Thermal correction to Enthalpy 0.181257 Eh
Thermal correction to Gibbs Free Energy 0.127584 Eh
Sum of electronic and zero-point Energies -896.570036 Eh
Sum of electronic and thermal Energies -896.557398 Eh
Sum of electronic and thermal Enthalpies -896.556453 Eh
Sum of electronic and thermal Free Energies -896.610126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 1.0907 2.3601 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9606 -79.4156 -81.3110 -3.7531 -1.3144 -0.5565

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