GENERAL INFO

Title: 000177592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 3 N 2 O 1 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: -853.900000483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4258 1.4868 0.0659 5.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3773 -108.7264 -113.0274 -0.8290 2.9877 -3.9985

JOB |

Energies

Energy Value Units
SCF Done: -853.900016605 Eh
Zero-point correction 0.103644 Eh
Thermal correction to Energy 0.118794 Eh
Thermal correction to Enthalpy 0.119738 Eh
Thermal correction to Gibbs Free Energy 0.055706 Eh
Sum of electronic and zero-point Energies -853.796373 Eh
Sum of electronic and thermal Energies -853.781222 Eh
Sum of electronic and thermal Enthalpies -853.780278 Eh
Sum of electronic and thermal Free Energies -853.844311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6535 -3.0954 -0.6385 5.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4120 -107.4612 -114.4082 -2.5100 -4.1974 -1.5362

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