GENERAL INFO

Title: 000124865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 F 3 O 3 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: -1091.67213181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1918 0.0015 -0.9772 1.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1618 -89.8466 -90.9162 -11.2728 2.0169 -0.2629

JOB |

Energies

Energy Value Units
SCF Done: -1091.67203450 Eh
Zero-point correction 0.106399 Eh
Thermal correction to Energy 0.121425 Eh
Thermal correction to Enthalpy 0.122370 Eh
Thermal correction to Gibbs Free Energy 0.058993 Eh
Sum of electronic and zero-point Energies -1091.565635 Eh
Sum of electronic and thermal Energies -1091.550609 Eh
Sum of electronic and thermal Enthalpies -1091.549665 Eh
Sum of electronic and thermal Free Energies -1091.613041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 0.0900 0.9553 1.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2465 -87.1718 -90.8818 10.6042 0.2401 -0.1836

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