GENERAL INFO

Title: 000292194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrNO4S
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: -997.234674771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2944 0.7385 -0.0002 3.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1359 -93.9656 -89.0282 19.7215 -0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -997.234671248 Eh
Zero-point correction 0.097328 Eh
Thermal correction to Energy 0.110553 Eh
Thermal correction to Enthalpy 0.111497 Eh
Thermal correction to Gibbs Free Energy 0.054627 Eh
Sum of electronic and zero-point Energies -997.137344 Eh
Sum of electronic and thermal Energies -997.124118 Eh
Sum of electronic and thermal Enthalpies -997.123174 Eh
Sum of electronic and thermal Free Energies -997.180044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9979 -1.5530 0.0002 3.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5458 -104.7199 -89.0278 -16.3941 0.0006 -0.0010

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