GENERAL INFO

Title: 000013679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 1 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: -935.677492927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -4.5820 -0.6716 4.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4975 -97.4490 -81.2917 0.0206 0.0354 4.2009

JOB |

Energies

Energy Value Units
SCF Done: -935.677450655 Eh
Zero-point correction 0.181347 Eh
Thermal correction to Energy 0.193487 Eh
Thermal correction to Enthalpy 0.194432 Eh
Thermal correction to Gibbs Free Energy 0.141393 Eh
Sum of electronic and zero-point Energies -935.496104 Eh
Sum of electronic and thermal Energies -935.483963 Eh
Sum of electronic and thermal Enthalpies -935.483019 Eh
Sum of electronic and thermal Free Energies -935.536057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 -4.6268 0.1932 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4958 -94.1863 -83.3728 0.0276 0.0249 6.6340

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