GENERAL INFO

Title: 000091914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58807
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: -1945.26708995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0025 -0.0012 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7849 -177.5287 -192.8523 -0.0633 28.2417 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1945.26710000 Eh
Zero-point correction 0.336225 Eh
Thermal correction to Energy 0.360796 Eh
Thermal correction to Enthalpy 0.361740 Eh
Thermal correction to Gibbs Free Energy 0.278570 Eh
Sum of electronic and zero-point Energies -1944.930875 Eh
Sum of electronic and thermal Energies -1944.906304 Eh
Sum of electronic and thermal Enthalpies -1944.905360 Eh
Sum of electronic and thermal Free Energies -1944.988530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0012 0.0025 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0879 -192.5491 -177.5302 28.6083 -0.0146 0.0186

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