GENERAL INFO

Title: 000153804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1062.99792820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0403 -0.1895 2.1026 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4874 -100.6481 -98.4912 7.7508 -11.5142 -0.1755

JOB |

Energies

Energy Value Units
SCF Done: -1062.99795009 Eh
Zero-point correction 0.157570 Eh
Thermal correction to Energy 0.173966 Eh
Thermal correction to Enthalpy 0.174910 Eh
Thermal correction to Gibbs Free Energy 0.109108 Eh
Sum of electronic and zero-point Energies -1062.840380 Eh
Sum of electronic and thermal Energies -1062.823984 Eh
Sum of electronic and thermal Enthalpies -1062.823040 Eh
Sum of electronic and thermal Free Energies -1062.888842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7466 0.5358 -2.1665 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1191 -94.9852 -97.9205 -6.8941 12.3827 -4.8306

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