GENERAL INFO

Title: 000210690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126955
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: -1324.52510870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3754 0.5417 -1.1190 1.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0442 -114.9436 -113.8159 -8.5620 2.5777 11.6636

JOB |

Energies

Energy Value Units
SCF Done: -1324.52509253 Eh
Zero-point correction 0.156371 Eh
Thermal correction to Energy 0.170931 Eh
Thermal correction to Enthalpy 0.171875 Eh
Thermal correction to Gibbs Free Energy 0.112157 Eh
Sum of electronic and zero-point Energies -1324.368721 Eh
Sum of electronic and thermal Energies -1324.354161 Eh
Sum of electronic and thermal Enthalpies -1324.353217 Eh
Sum of electronic and thermal Free Energies -1324.412935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2879 -0.9445 0.9420 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5206 -118.4810 -107.6518 11.1678 -1.9930 9.3459

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