GENERAL INFO

Title: 000144811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 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: -830.587294712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7185 -0.0001 0.3786 0.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7143 -54.8364 -59.2935 -0.0017 -0.5784 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -830.587294409 Eh
Zero-point correction 0.128969 Eh
Thermal correction to Energy 0.137855 Eh
Thermal correction to Enthalpy 0.138799 Eh
Thermal correction to Gibbs Free Energy 0.094573 Eh
Sum of electronic and zero-point Energies -830.458326 Eh
Sum of electronic and thermal Energies -830.449440 Eh
Sum of electronic and thermal Enthalpies -830.448496 Eh
Sum of electronic and thermal Free Energies -830.492722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7183 0.0001 0.3791 0.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0960 -54.8364 -59.2788 -0.0003 0.6742 0.0001

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