GENERAL INFO

Title: 000136758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 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: -1065.77986441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5647 -0.0013 -1.1501 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7575 -66.5051 -77.2269 0.0109 -0.0780 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1065.77985494 Eh
Zero-point correction 0.093997 Eh
Thermal correction to Energy 0.104963 Eh
Thermal correction to Enthalpy 0.105908 Eh
Thermal correction to Gibbs Free Energy 0.055171 Eh
Sum of electronic and zero-point Energies -1065.685858 Eh
Sum of electronic and thermal Energies -1065.674891 Eh
Sum of electronic and thermal Enthalpies -1065.673947 Eh
Sum of electronic and thermal Free Energies -1065.724684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5263 -0.0033 1.2004 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9841 -66.5053 -77.3940 -0.0024 -0.1544 0.0213

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