GENERAL INFO

Title: 000247099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4BrNOS2
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: -1093.79509157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 0.9260 -0.7441 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0816 -78.8033 -74.2266 8.9504 1.6064 2.8739

JOB |

Energies

Energy Value Units
SCF Done: -1093.79509175 Eh
Zero-point correction 0.077973 Eh
Thermal correction to Energy 0.087601 Eh
Thermal correction to Enthalpy 0.088545 Eh
Thermal correction to Gibbs Free Energy 0.040689 Eh
Sum of electronic and zero-point Energies -1093.717119 Eh
Sum of electronic and thermal Energies -1093.707491 Eh
Sum of electronic and thermal Enthalpies -1093.706547 Eh
Sum of electronic and thermal Free Energies -1093.754402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7809 0.8371 0.6267 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8380 -81.2188 -73.4736 -9.3919 0.8102 -3.4044

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