GENERAL INFO

Title: 000233797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrNOS
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: -1041.87957421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4953 0.2912 1.8073 2.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3975 -119.0212 -115.5112 -3.7698 1.0306 -6.3921

JOB |

Energies

Energy Value Units
SCF Done: -1041.87955888 Eh
Zero-point correction 0.195577 Eh
Thermal correction to Energy 0.210480 Eh
Thermal correction to Enthalpy 0.211424 Eh
Thermal correction to Gibbs Free Energy 0.151696 Eh
Sum of electronic and zero-point Energies -1041.683982 Eh
Sum of electronic and thermal Energies -1041.669079 Eh
Sum of electronic and thermal Enthalpies -1041.668134 Eh
Sum of electronic and thermal Free Energies -1041.727863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5244 -0.4005 1.7617 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2345 -114.4655 -116.4901 -6.0185 -0.1391 -5.7931

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