GENERAL INFO

Title: 000082392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Br 1 Cl 1 N 1 O 8 S 3
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: -3090.65679137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7985 2.6826 -0.0029 5.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0686 -220.7417 -256.3732 14.0084 -16.5924 2.8765

JOB |

Energies

Energy Value Units
SCF Done: -3090.65669559 Eh
Zero-point correction 0.270173 Eh
Thermal correction to Energy 0.302797 Eh
Thermal correction to Enthalpy 0.303742 Eh
Thermal correction to Gibbs Free Energy 0.203442 Eh
Sum of electronic and zero-point Energies -3090.386522 Eh
Sum of electronic and thermal Energies -3090.353898 Eh
Sum of electronic and thermal Enthalpies -3090.352954 Eh
Sum of electronic and thermal Free Energies -3090.453254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9837 -0.9934 2.0985 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2966 -261.0368 -217.2075 6.0233 -14.6241 3.1286

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