GENERAL INFO

Title: 000141179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 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: -1039.42627026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6946 -0.2033 -0.0001 0.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6282 -69.8761 -80.2346 -5.4967 -0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1039.42627337 Eh
Zero-point correction 0.069095 Eh
Thermal correction to Energy 0.077068 Eh
Thermal correction to Enthalpy 0.078012 Eh
Thermal correction to Gibbs Free Energy 0.034573 Eh
Sum of electronic and zero-point Energies -1039.357179 Eh
Sum of electronic and thermal Energies -1039.349206 Eh
Sum of electronic and thermal Enthalpies -1039.348262 Eh
Sum of electronic and thermal Free Energies -1039.391701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5635 -0.4543 -0.0001 0.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7703 -66.0411 -80.2350 -3.9018 -0.0010 0.0003

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