GENERAL INFO

Title: 000185368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111130
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: -935.695128907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 -0.2697 -1.1510 1.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3771 -85.6696 -92.5084 5.2176 8.7819 -1.3510

JOB |

Energies

Energy Value Units
SCF Done: -935.695140222 Eh
Zero-point correction 0.181297 Eh
Thermal correction to Energy 0.194341 Eh
Thermal correction to Enthalpy 0.195285 Eh
Thermal correction to Gibbs Free Energy 0.139053 Eh
Sum of electronic and zero-point Energies -935.513844 Eh
Sum of electronic and thermal Energies -935.500799 Eh
Sum of electronic and thermal Enthalpies -935.499855 Eh
Sum of electronic and thermal Free Energies -935.556088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5200 -0.7129 -0.9895 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4974 -86.5257 -91.1328 8.8836 6.3820 -3.0540

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