GENERAL INFO

Title: 000131880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1873.89311317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6545 -0.8148 0.6505 1.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1254 -172.7682 -179.7399 -12.4011 5.2738 6.8657

JOB |

Energies

Energy Value Units
SCF Done: -1873.89305300 Eh
Zero-point correction 0.409359 Eh
Thermal correction to Energy 0.437427 Eh
Thermal correction to Enthalpy 0.438372 Eh
Thermal correction to Gibbs Free Energy 0.345881 Eh
Sum of electronic and zero-point Energies -1873.483694 Eh
Sum of electronic and thermal Energies -1873.455626 Eh
Sum of electronic and thermal Enthalpies -1873.454681 Eh
Sum of electronic and thermal Free Energies -1873.547172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2528 -1.3545 -0.6450 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4965 -178.4353 -179.9631 3.7152 3.4794 -7.9647

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