GENERAL INFO

Title: 000077178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 Cl 1 N 1 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: -1194.18483576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8364 3.1569 -0.0002 3.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0627 -86.0631 -89.0048 1.8960 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1194.18486262 Eh
Zero-point correction 0.080309 Eh
Thermal correction to Energy 0.089714 Eh
Thermal correction to Enthalpy 0.090658 Eh
Thermal correction to Gibbs Free Energy 0.043632 Eh
Sum of electronic and zero-point Energies -1194.104553 Eh
Sum of electronic and thermal Energies -1194.095149 Eh
Sum of electronic and thermal Enthalpies -1194.094205 Eh
Sum of electronic and thermal Free Energies -1194.141231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5998 3.2831 0.0002 3.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4589 -83.9647 -89.0045 -6.0514 -0.0003 0.0001

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