GENERAL INFO

Title: 000215662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrClO4S
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: -1710.65444729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4567 -0.1435 -2.7744 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0974 -124.0353 -146.0240 3.9256 5.2451 2.9029

JOB |

Energies

Energy Value Units
SCF Done: -1710.65445484 Eh
Zero-point correction 0.205858 Eh
Thermal correction to Energy 0.227289 Eh
Thermal correction to Enthalpy 0.228233 Eh
Thermal correction to Gibbs Free Energy 0.150924 Eh
Sum of electronic and zero-point Energies -1710.448597 Eh
Sum of electronic and thermal Energies -1710.427166 Eh
Sum of electronic and thermal Enthalpies -1710.426221 Eh
Sum of electronic and thermal Free Energies -1710.503531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4062 -0.3442 -2.7648 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4286 -123.2745 -145.4273 2.4817 5.8195 1.9328

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