GENERAL INFO

Title: 000142624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 2 S 2
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: -1794.24187200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -5.7146 -0.9966 5.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6387 -157.5497 -170.0303 0.0039 -0.0054 -3.4578

JOB |

Energies

Energy Value Units
SCF Done: -1794.24189170 Eh
Zero-point correction 0.331775 Eh
Thermal correction to Energy 0.354581 Eh
Thermal correction to Enthalpy 0.355525 Eh
Thermal correction to Gibbs Free Energy 0.276347 Eh
Sum of electronic and zero-point Energies -1793.910117 Eh
Sum of electronic and thermal Energies -1793.887311 Eh
Sum of electronic and thermal Enthalpies -1793.886366 Eh
Sum of electronic and thermal Free Energies -1793.965545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 4.7237 -3.3654 5.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6311 -165.7156 -160.1145 0.0007 0.0026 -6.8685

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