GENERAL INFO

Title: 000220262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO4S
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: -1211.87226312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2741 -1.4066 4.8555 5.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3468 -113.4313 -138.2603 2.1124 6.6722 -7.8955

JOB |

Energies

Energy Value Units
SCF Done: -1211.87219241 Eh
Zero-point correction 0.187656 Eh
Thermal correction to Energy 0.205491 Eh
Thermal correction to Enthalpy 0.206435 Eh
Thermal correction to Gibbs Free Energy 0.139848 Eh
Sum of electronic and zero-point Energies -1211.684536 Eh
Sum of electronic and thermal Energies -1211.666701 Eh
Sum of electronic and thermal Enthalpies -1211.665757 Eh
Sum of electronic and thermal Free Energies -1211.732344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 0.3593 -5.0491 5.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8101 -115.8235 -132.3690 -5.5689 -13.8370 -10.6827

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