GENERAL INFO

Title: 000295722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN3OS
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: -1114.39455964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4868 -0.5645 0.2740 1.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7877 -110.9889 -123.2982 18.9502 -0.8884 -1.3634

JOB |

Energies

Energy Value Units
SCF Done: -1114.39457319 Eh
Zero-point correction 0.221162 Eh
Thermal correction to Energy 0.238608 Eh
Thermal correction to Enthalpy 0.239552 Eh
Thermal correction to Gibbs Free Energy 0.173630 Eh
Sum of electronic and zero-point Energies -1114.173411 Eh
Sum of electronic and thermal Energies -1114.155965 Eh
Sum of electronic and thermal Enthalpies -1114.155021 Eh
Sum of electronic and thermal Free Energies -1114.220944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5711 0.3115 -0.1930 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4612 -98.6134 -123.3184 -0.5955 0.8759 1.5836

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