GENERAL INFO

Title: 000110051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 14 O 2 S 1
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: -2211.02323691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 1.5475 -0.5356 2.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6042 -147.5918 -147.2371 -3.4102 0.3857 0.2492

JOB |

Energies

Energy Value Units
SCF Done: -2211.02329010 Eh
Zero-point correction 0.082085 Eh
Thermal correction to Energy 0.105859 Eh
Thermal correction to Enthalpy 0.106803 Eh
Thermal correction to Gibbs Free Energy 0.029836 Eh
Sum of electronic and zero-point Energies -2210.941206 Eh
Sum of electronic and thermal Energies -2210.917432 Eh
Sum of electronic and thermal Enthalpies -2210.916487 Eh
Sum of electronic and thermal Free Energies -2210.993454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6379 1.1871 0.4764 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7859 -145.9638 -147.1962 2.5751 0.2641 0.0077

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