GENERAL INFO

Title: 000034830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 3 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: -1048.00100929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5786 1.0560 0.7304 2.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9325 -89.0238 -98.1803 1.2230 -9.7679 -2.7197

JOB |

Energies

Energy Value Units
SCF Done: -1048.00101619 Eh
Zero-point correction 0.184826 Eh
Thermal correction to Energy 0.198684 Eh
Thermal correction to Enthalpy 0.199628 Eh
Thermal correction to Gibbs Free Energy 0.142492 Eh
Sum of electronic and zero-point Energies -1047.816190 Eh
Sum of electronic and thermal Energies -1047.802332 Eh
Sum of electronic and thermal Enthalpies -1047.801388 Eh
Sum of electronic and thermal Free Energies -1047.858524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 -0.5578 -0.7479 2.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3476 -88.9723 -98.2824 -0.0226 9.9405 -0.6984

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