GENERAL INFO

Title: 000281334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Br2O2S2
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: -1509.36261300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 -2.2487 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6280 -146.1685 -148.4471 -31.6410 -0.0011 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1509.36259669 Eh
Zero-point correction 0.158689 Eh
Thermal correction to Energy 0.176738 Eh
Thermal correction to Enthalpy 0.177683 Eh
Thermal correction to Gibbs Free Energy 0.107718 Eh
Sum of electronic and zero-point Energies -1509.203908 Eh
Sum of electronic and thermal Energies -1509.185858 Eh
Sum of electronic and thermal Enthalpies -1509.184914 Eh
Sum of electronic and thermal Free Energies -1509.254879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0001 -2.2487 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0515 -124.7474 -146.2282 -23.0763 -0.0011 -0.0012

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