GENERAL INFO

Title: 000083650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 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: -1945.26620466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.7973 -0.4595 0.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0293 -200.7417 -177.5890 0.0074 0.0006 1.6360

JOB |

Energies

Energy Value Units
SCF Done: -1945.26620288 Eh
Zero-point correction 0.336174 Eh
Thermal correction to Energy 0.360739 Eh
Thermal correction to Enthalpy 0.361683 Eh
Thermal correction to Gibbs Free Energy 0.278701 Eh
Sum of electronic and zero-point Energies -1944.930029 Eh
Sum of electronic and thermal Energies -1944.905464 Eh
Sum of electronic and thermal Enthalpies -1944.904520 Eh
Sum of electronic and thermal Free Energies -1944.987502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.7817 0.4852 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0300 -201.1927 -177.6687 0.0006 0.0000 -0.6302

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