GENERAL INFO

Title: 000125008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 1 F 3 O 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: -1357.08918082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0725 -0.0677 1.2137 5.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6498 -113.1773 -123.5075 -9.8771 1.2931 -4.9986

JOB |

Energies

Energy Value Units
SCF Done: -1357.08916971 Eh
Zero-point correction 0.138465 Eh
Thermal correction to Energy 0.156958 Eh
Thermal correction to Enthalpy 0.157902 Eh
Thermal correction to Gibbs Free Energy 0.088535 Eh
Sum of electronic and zero-point Energies -1356.950705 Eh
Sum of electronic and thermal Energies -1356.932212 Eh
Sum of electronic and thermal Enthalpies -1356.931268 Eh
Sum of electronic and thermal Free Energies -1357.000634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0112 -0.3765 -1.3967 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5542 -111.2878 -124.8202 9.8416 -1.4746 3.1714

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