GENERAL INFO

Title: 000140426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 6 P 1 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: -1812.36601770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0416 -1.0053 2.4542 2.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3469 -84.8081 -82.4029 -0.2936 -0.2688 -0.1062

JOB |

Energies

Energy Value Units
SCF Done: -1812.36603956 Eh
Zero-point correction 0.036528 Eh
Thermal correction to Energy 0.049638 Eh
Thermal correction to Enthalpy 0.050582 Eh
Thermal correction to Gibbs Free Energy -0.006924 Eh
Sum of electronic and zero-point Energies -1812.329512 Eh
Sum of electronic and thermal Energies -1812.316401 Eh
Sum of electronic and thermal Enthalpies -1812.315457 Eh
Sum of electronic and thermal Free Energies -1812.372964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 2.4489 1.0137 2.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3628 -84.1737 -83.4614 -0.1369 0.1256 1.3493

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