GENERAL INFO

Title: 000261845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6BrF3N2S
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: -1013.83322350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2031 0.5075 -2.8207 7.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5467 -87.6779 -87.9905 4.5978 1.9599 0.8987

JOB |

Energies

Energy Value Units
SCF Done: -1013.83321707 Eh
Zero-point correction 0.111125 Eh
Thermal correction to Energy 0.125179 Eh
Thermal correction to Enthalpy 0.126123 Eh
Thermal correction to Gibbs Free Energy 0.067099 Eh
Sum of electronic and zero-point Energies -1013.722092 Eh
Sum of electronic and thermal Energies -1013.708038 Eh
Sum of electronic and thermal Enthalpies -1013.707094 Eh
Sum of electronic and thermal Free Energies -1013.766119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2861 -0.4738 -2.6065 7.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1011 -86.0317 -89.4272 8.3012 -1.0110 -1.0911

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