GENERAL INFO

Title: 000286696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrNOS
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: -809.974213039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9058 0.3819 0.0000 1.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5775 -64.3560 -82.8849 -10.9833 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -809.974209682 Eh
Zero-point correction 0.094902 Eh
Thermal correction to Energy 0.104064 Eh
Thermal correction to Enthalpy 0.105008 Eh
Thermal correction to Gibbs Free Energy 0.059067 Eh
Sum of electronic and zero-point Energies -809.879307 Eh
Sum of electronic and thermal Energies -809.870146 Eh
Sum of electronic and thermal Enthalpies -809.869202 Eh
Sum of electronic and thermal Free Energies -809.915142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9083 -0.3692 0.0000 1.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8753 -64.3840 -82.8849 11.1089 -0.0002 0.0001

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