GENERAL INFO

Title: 000083222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 1 N 1 O 2 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: -769.632549123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5720 -1.9242 -0.0004 4.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4934 -64.9751 -68.2721 0.5115 0.0014 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -769.632608813 Eh
Zero-point correction 0.056676 Eh
Thermal correction to Energy 0.064958 Eh
Thermal correction to Enthalpy 0.065902 Eh
Thermal correction to Gibbs Free Energy 0.021539 Eh
Sum of electronic and zero-point Energies -769.575933 Eh
Sum of electronic and thermal Energies -769.567651 Eh
Sum of electronic and thermal Enthalpies -769.566707 Eh
Sum of electronic and thermal Free Energies -769.611070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3788 2.3314 -0.0004 4.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6339 -64.2553 -68.2722 3.0065 -0.0016 0.0002

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