GENERAL INFO

Title: 000211695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNOS2
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: -1324.52540073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9984 -1.4587 0.4777 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1709 -126.6638 -100.8038 7.9923 0.4676 -0.6152

JOB |

Energies

Energy Value Units
SCF Done: -1324.52540732 Eh
Zero-point correction 0.156186 Eh
Thermal correction to Energy 0.169949 Eh
Thermal correction to Enthalpy 0.170894 Eh
Thermal correction to Gibbs Free Energy 0.113684 Eh
Sum of electronic and zero-point Energies -1324.369221 Eh
Sum of electronic and thermal Energies -1324.355458 Eh
Sum of electronic and thermal Enthalpies -1324.354514 Eh
Sum of electronic and thermal Free Energies -1324.411724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9237 -1.6274 0.0334 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7397 -122.8690 -102.9610 9.8389 2.8775 -7.0488

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