GENERAL INFO

Title: 000153802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Br 1 F 2 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: -1163.38920865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1081 1.0617 4.0342 4.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4638 -107.9326 -102.8279 11.2630 -7.3345 -0.0922

JOB |

Energies

Energy Value Units
SCF Done: -1163.38918001 Eh
Zero-point correction 0.172201 Eh
Thermal correction to Energy 0.189925 Eh
Thermal correction to Enthalpy 0.190870 Eh
Thermal correction to Gibbs Free Energy 0.121833 Eh
Sum of electronic and zero-point Energies -1163.216979 Eh
Sum of electronic and thermal Energies -1163.199255 Eh
Sum of electronic and thermal Enthalpies -1163.198310 Eh
Sum of electronic and thermal Free Energies -1163.267347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9628 -1.4453 -3.9512 4.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5284 -103.1322 -101.9799 -7.1523 11.5774 -2.9568

Report data Creative Commons License
This HTML file Creative Commons License