GENERAL INFO

Title: 000248631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrCl3S
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: -2060.03449632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8178 -1.9835 0.1126 2.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7719 -101.4261 -109.5146 4.3249 2.9232 1.9821

JOB |

Energies

Energy Value Units
SCF Done: -2060.03451757 Eh
Zero-point correction 0.087897 Eh
Thermal correction to Energy 0.100698 Eh
Thermal correction to Enthalpy 0.101642 Eh
Thermal correction to Gibbs Free Energy 0.044961 Eh
Sum of electronic and zero-point Energies -2059.946620 Eh
Sum of electronic and thermal Energies -2059.933820 Eh
Sum of electronic and thermal Enthalpies -2059.932876 Eh
Sum of electronic and thermal Free Energies -2059.989556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3855 2.3066 0.1003 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3837 -98.0055 -109.4790 2.9636 -2.4020 -2.3816

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