GENERAL INFO

Title: 000289133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10OS
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: -973.835962893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8862 1.6391 1.4994 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5173 -90.4448 -97.9881 -5.1057 -4.5598 2.2654

JOB |

Energies

Energy Value Units
SCF Done: -973.835987871 Eh
Zero-point correction 0.190521 Eh
Thermal correction to Energy 0.202303 Eh
Thermal correction to Enthalpy 0.203248 Eh
Thermal correction to Gibbs Free Energy 0.152067 Eh
Sum of electronic and zero-point Energies -973.645467 Eh
Sum of electronic and thermal Energies -973.633685 Eh
Sum of electronic and thermal Enthalpies -973.632740 Eh
Sum of electronic and thermal Free Energies -973.683921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7196 -1.9949 1.4906 4.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4806 -92.2652 -97.6385 -5.1697 4.4777 -1.8559

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