GENERAL INFO

Title: 000144138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77437
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: -1527.46969456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.5752 0.0039 0.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6097 -115.1621 -112.5272 -0.0005 4.4346 0.0486

JOB |

Energies

Energy Value Units
SCF Done: -1527.46967593 Eh
Zero-point correction 0.092267 Eh
Thermal correction to Energy 0.105838 Eh
Thermal correction to Enthalpy 0.106782 Eh
Thermal correction to Gibbs Free Energy 0.046170 Eh
Sum of electronic and zero-point Energies -1527.377408 Eh
Sum of electronic and thermal Energies -1527.363838 Eh
Sum of electronic and thermal Enthalpies -1527.362894 Eh
Sum of electronic and thermal Free Energies -1527.423505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0015 -0.5750 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4528 -110.6864 -115.4115 -2.2531 -0.0140 0.0180

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