GENERAL INFO

Title: 000071949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Br 1 Cl 1 N 4 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: -1861.88273792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0339 -5.0443 0.1743 5.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7481 -199.1884 -175.5036 -7.5874 1.9948 1.7684

JOB |

Energies

Energy Value Units
SCF Done: -1861.88263590 Eh
Zero-point correction 0.338954 Eh
Thermal correction to Energy 0.361808 Eh
Thermal correction to Enthalpy 0.362752 Eh
Thermal correction to Gibbs Free Energy 0.285404 Eh
Sum of electronic and zero-point Energies -1861.543682 Eh
Sum of electronic and thermal Energies -1861.520828 Eh
Sum of electronic and thermal Enthalpies -1861.519884 Eh
Sum of electronic and thermal Free Energies -1861.597232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4280 4.7035 0.9030 5.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3132 -204.2481 -176.4784 -13.3866 -3.6998 -5.5204

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