GENERAL INFO

Title: 000154667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 1 F 3 N 1 O 2 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: -1110.05726770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9173 -0.6554 2.6678 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7782 -91.7693 -94.1472 -0.1095 -0.9096 1.1367

JOB |

Energies

Energy Value Units
SCF Done: -1110.05725055 Eh
Zero-point correction 0.126716 Eh
Thermal correction to Energy 0.142198 Eh
Thermal correction to Enthalpy 0.143143 Eh
Thermal correction to Gibbs Free Energy 0.078266 Eh
Sum of electronic and zero-point Energies -1109.930535 Eh
Sum of electronic and thermal Energies -1109.915052 Eh
Sum of electronic and thermal Enthalpies -1109.914108 Eh
Sum of electronic and thermal Free Energies -1109.978984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 -0.1889 -2.4814 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0468 -91.4758 -94.4951 0.4725 -1.9650 -0.7317

Report data Creative Commons License
This HTML file Creative Commons License