GENERAL INFO

Title: 000094977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 2 S 1
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: -731.551004876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2138 -0.2760 -0.0004 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6993 -83.3912 -93.7584 -0.2840 -0.0011 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -731.551000973 Eh
Zero-point correction 0.092055 Eh
Thermal correction to Energy 0.101872 Eh
Thermal correction to Enthalpy 0.102816 Eh
Thermal correction to Gibbs Free Energy 0.054373 Eh
Sum of electronic and zero-point Energies -731.458946 Eh
Sum of electronic and thermal Energies -731.449129 Eh
Sum of electronic and thermal Enthalpies -731.448185 Eh
Sum of electronic and thermal Free Energies -731.496628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2193 -0.2275 0.0001 2.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3355 -83.3096 -93.7584 0.9522 -0.0004 0.0012

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