GENERAL INFO

Title: 000144137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77438
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: -1527.46283658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 -0.0004 -2.7613 2.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8725 -111.8896 -111.3451 2.6365 0.0449 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1527.46285990 Eh
Zero-point correction 0.092364 Eh
Thermal correction to Energy 0.105934 Eh
Thermal correction to Enthalpy 0.106878 Eh
Thermal correction to Gibbs Free Energy 0.046361 Eh
Sum of electronic and zero-point Energies -1527.370496 Eh
Sum of electronic and thermal Energies -1527.356926 Eh
Sum of electronic and thermal Enthalpies -1527.355982 Eh
Sum of electronic and thermal Free Energies -1527.416499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 2.7614 0.0011 2.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8063 -108.0864 -110.9540 -0.0913 1.5344 -0.0248

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