GENERAL INFO

Title: 000170231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4 O 4 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: -1212.13627350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.0002 4.4346 4.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3637 -160.2453 -183.3343 17.7063 0.0277 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1212.13628006 Eh
Zero-point correction 0.151355 Eh
Thermal correction to Energy 0.173102 Eh
Thermal correction to Enthalpy 0.174046 Eh
Thermal correction to Gibbs Free Energy 0.094639 Eh
Sum of electronic and zero-point Energies -1211.984925 Eh
Sum of electronic and thermal Energies -1211.963178 Eh
Sum of electronic and thermal Enthalpies -1211.962234 Eh
Sum of electronic and thermal Free Energies -1212.041641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0007 -4.4345 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3181 -161.2899 -186.3732 -17.4714 0.0001 0.0015

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