GENERAL INFO

Title: 000085958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 14 O 4 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: -2361.26562182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7863 -2.1103 0.8551 2.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8906 -157.0786 -157.9647 -6.4693 1.8646 0.9048

JOB |

Energies

Energy Value Units
SCF Done: -2361.26556254 Eh
Zero-point correction 0.087670 Eh
Thermal correction to Energy 0.115244 Eh
Thermal correction to Enthalpy 0.116188 Eh
Thermal correction to Gibbs Free Energy 0.024346 Eh
Sum of electronic and zero-point Energies -2361.177892 Eh
Sum of electronic and thermal Energies -2361.150319 Eh
Sum of electronic and thermal Enthalpies -2361.149374 Eh
Sum of electronic and thermal Free Energies -2361.241216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 2.0669 -1.0600 2.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0274 -156.9886 -158.1027 5.7481 -2.2500 0.7792

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