GENERAL INFO

Title: 000141421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 2 S 3
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: -1527.46793873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0009 -2.7327 2.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2841 -111.6888 -115.1256 -6.9045 0.0030 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1527.46799048 Eh
Zero-point correction 0.092412 Eh
Thermal correction to Energy 0.105914 Eh
Thermal correction to Enthalpy 0.106858 Eh
Thermal correction to Gibbs Free Energy 0.046969 Eh
Sum of electronic and zero-point Energies -1527.375579 Eh
Sum of electronic and thermal Energies -1527.362076 Eh
Sum of electronic and thermal Enthalpies -1527.361132 Eh
Sum of electronic and thermal Free Energies -1527.421022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0001 2.7326 2.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7736 -105.1965 -113.6854 8.1593 0.0021 -0.0014

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