GENERAL INFO

Title: 000257582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2S
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: -1164.31680680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2838 3.8916 -0.7057 5.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1343 -124.5771 -114.5966 -14.2940 -0.5151 -0.2543

JOB |

Energies

Energy Value Units
SCF Done: -1164.31678583 Eh
Zero-point correction 0.233937 Eh
Thermal correction to Energy 0.248976 Eh
Thermal correction to Enthalpy 0.249920 Eh
Thermal correction to Gibbs Free Energy 0.191201 Eh
Sum of electronic and zero-point Energies -1164.082849 Eh
Sum of electronic and thermal Energies -1164.067810 Eh
Sum of electronic and thermal Enthalpies -1164.066866 Eh
Sum of electronic and thermal Free Energies -1164.125585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6453 -3.6200 -0.1868 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4645 -121.6930 -115.3068 16.7068 2.5776 -2.5080

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