GENERAL INFO

Title: 000268938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22S2
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: -1722.47399848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 -1.8040 -1.3811 2.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5930 -169.4772 -163.7305 0.7314 -4.0455 -1.8695

JOB |

Energies

Energy Value Units
SCF Done: -1722.47400492 Eh
Zero-point correction 0.384973 Eh
Thermal correction to Energy 0.408279 Eh
Thermal correction to Enthalpy 0.409223 Eh
Thermal correction to Gibbs Free Energy 0.327609 Eh
Sum of electronic and zero-point Energies -1722.089032 Eh
Sum of electronic and thermal Energies -1722.065726 Eh
Sum of electronic and thermal Enthalpies -1722.064782 Eh
Sum of electronic and thermal Free Energies -1722.146396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8216 1.6766 -1.3489 2.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2737 -163.7423 -164.2491 -5.5633 3.3776 -1.2925

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