GENERAL INFO

Title: 000093148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 3 N 1 O 2 S 2
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: -1347.69475527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5271 2.4983 2.6242 6.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4397 -134.7880 -139.3728 -6.6175 -3.4113 -4.5974

JOB |

Energies

Energy Value Units
SCF Done: -1347.69475263 Eh
Zero-point correction 0.102961 Eh
Thermal correction to Energy 0.120135 Eh
Thermal correction to Enthalpy 0.121079 Eh
Thermal correction to Gibbs Free Energy 0.053081 Eh
Sum of electronic and zero-point Energies -1347.591792 Eh
Sum of electronic and thermal Energies -1347.574618 Eh
Sum of electronic and thermal Enthalpies -1347.573674 Eh
Sum of electronic and thermal Free Energies -1347.641672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0352 1.9443 3.8132 6.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2969 -133.4602 -144.6415 -1.0562 1.4329 -3.7701

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