GENERAL INFO

Title: 000059422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Br 1 F 1 N 1 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: -1102.24130201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 1.1832 0.0809 1.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3378 -100.3840 -108.6228 -3.9323 7.9102 11.3211

JOB |

Energies

Energy Value Units
SCF Done: -1102.24126941 Eh
Zero-point correction 0.185035 Eh
Thermal correction to Energy 0.203224 Eh
Thermal correction to Enthalpy 0.204169 Eh
Thermal correction to Gibbs Free Energy 0.133825 Eh
Sum of electronic and zero-point Energies -1102.056235 Eh
Sum of electronic and thermal Energies -1102.038045 Eh
Sum of electronic and thermal Enthalpies -1102.037101 Eh
Sum of electronic and thermal Free Energies -1102.107444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3695 1.1402 0.0063 1.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2865 -96.9228 -108.8719 -1.6022 12.3072 5.9957

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