GENERAL INFO

Title: 000223183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2N2O2S
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: -1300.30769039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 8.6395 -0.2576 8.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7177 -147.9037 -150.8831 30.4690 3.3799 0.1491

JOB |

Energies

Energy Value Units
SCF Done: -1300.30767623 Eh
Zero-point correction 0.242988 Eh
Thermal correction to Energy 0.264934 Eh
Thermal correction to Enthalpy 0.265878 Eh
Thermal correction to Gibbs Free Energy 0.188103 Eh
Sum of electronic and zero-point Energies -1300.064688 Eh
Sum of electronic and thermal Energies -1300.042742 Eh
Sum of electronic and thermal Enthalpies -1300.041798 Eh
Sum of electronic and thermal Free Energies -1300.119573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2135 7.5952 3.9823 8.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9680 -141.0438 -153.3731 26.5448 21.4422 1.1491

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