GENERAL INFO

Title: 000073752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -867.454955685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5901 1.4704 -1.0163 4.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6812 -61.4734 -65.9352 1.2907 0.8049 1.5988

JOB |

Energies

Energy Value Units
SCF Done: -867.454978078 Eh
Zero-point correction 0.111179 Eh
Thermal correction to Energy 0.120506 Eh
Thermal correction to Enthalpy 0.121450 Eh
Thermal correction to Gibbs Free Energy 0.074376 Eh
Sum of electronic and zero-point Energies -867.343799 Eh
Sum of electronic and thermal Energies -867.334472 Eh
Sum of electronic and thermal Enthalpies -867.333528 Eh
Sum of electronic and thermal Free Energies -867.380602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7657 -0.1823 -1.3680 4.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5826 -61.4156 -65.5408 1.1569 -1.0191 1.6914

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