GENERAL INFO

Title: 000255133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4BrF7O2S
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: -1642.84127264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9251 4.9477 -0.6901 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1887 -137.2175 -140.8101 -6.8869 1.6507 2.9379

JOB |

Energies

Energy Value Units
SCF Done: -1642.84118383 Eh
Zero-point correction 0.125875 Eh
Thermal correction to Energy 0.146986 Eh
Thermal correction to Enthalpy 0.147931 Eh
Thermal correction to Gibbs Free Energy 0.069290 Eh
Sum of electronic and zero-point Energies -1642.715309 Eh
Sum of electronic and thermal Energies -1642.694197 Eh
Sum of electronic and thermal Enthalpies -1642.693253 Eh
Sum of electronic and thermal Free Energies -1642.771894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7987 -4.6949 -1.9705 6.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8791 -140.7545 -136.4650 1.5936 1.7510 4.8941

Report data Creative Commons License
This HTML file Creative Commons License