GENERAL INFO

Title: 000137232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 N 1 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: -1058.78490148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5022 -3.5200 0.4932 3.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5494 -73.9649 -83.4064 -1.3718 0.3909 -1.3169

JOB |

Energies

Energy Value Units
SCF Done: -1058.78484466 Eh
Zero-point correction 0.102585 Eh
Thermal correction to Energy 0.113272 Eh
Thermal correction to Enthalpy 0.114216 Eh
Thermal correction to Gibbs Free Energy 0.063785 Eh
Sum of electronic and zero-point Energies -1058.682259 Eh
Sum of electronic and thermal Energies -1058.671573 Eh
Sum of electronic and thermal Enthalpies -1058.670628 Eh
Sum of electronic and thermal Free Energies -1058.721060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 3.5898 -0.0048 3.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4754 -72.7363 -83.5829 3.0062 -0.0066 0.0131

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