GENERAL INFO

Title: 000079665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2 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: -896.545278522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9300 -0.0290 5.1173 6.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0271 -80.9236 -82.6859 -0.0863 13.0134 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -896.545275143 Eh
Zero-point correction 0.163679 Eh
Thermal correction to Energy 0.175082 Eh
Thermal correction to Enthalpy 0.176026 Eh
Thermal correction to Gibbs Free Energy 0.125646 Eh
Sum of electronic and zero-point Energies -896.381596 Eh
Sum of electronic and thermal Energies -896.370193 Eh
Sum of electronic and thermal Enthalpies -896.369249 Eh
Sum of electronic and thermal Free Energies -896.419629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0321 -0.0251 5.0373 6.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9464 -80.9234 -81.6877 -0.0862 12.1440 0.0227

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