GENERAL INFO

Title: 000100374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 1 F 13 O 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: -2533.19771310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7306 0.9807 0.8612 2.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2798 -148.5452 -146.4346 1.4010 2.7921 0.7255

JOB |

Energies

Energy Value Units
SCF Done: -2533.19774447 Eh
Zero-point correction 0.074127 Eh
Thermal correction to Energy 0.098673 Eh
Thermal correction to Enthalpy 0.099617 Eh
Thermal correction to Gibbs Free Energy 0.018095 Eh
Sum of electronic and zero-point Energies -2533.123618 Eh
Sum of electronic and thermal Energies -2533.099071 Eh
Sum of electronic and thermal Enthalpies -2533.098127 Eh
Sum of electronic and thermal Free Energies -2533.179649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7230 0.7874 -1.0524 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9357 -148.5462 -146.6281 -0.5562 2.8850 -0.5326

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