GENERAL INFO

Title: 000136252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 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: -1456.91975087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.2312 -0.0150 0.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1876 -110.4604 -105.3962 -0.3685 -4.2901 0.0919

JOB |

Energies

Energy Value Units
SCF Done: -1456.91970833 Eh
Zero-point correction 0.163228 Eh
Thermal correction to Energy 0.177908 Eh
Thermal correction to Enthalpy 0.178852 Eh
Thermal correction to Gibbs Free Energy 0.117507 Eh
Sum of electronic and zero-point Energies -1456.756481 Eh
Sum of electronic and thermal Energies -1456.741800 Eh
Sum of electronic and thermal Enthalpies -1456.740856 Eh
Sum of electronic and thermal Free Energies -1456.802201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.2321 0.0002 0.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9605 -110.3256 -105.6364 0.1352 -4.3771 0.1457

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