GENERAL INFO

Title: 000218871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Br2N2OS
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: -1153.94671466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4820 -0.4131 2.0081 2.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4150 -144.3909 -153.0350 -9.8259 15.6184 -0.4589

JOB |

Energies

Energy Value Units
SCF Done: -1153.94662332 Eh
Zero-point correction 0.318894 Eh
Thermal correction to Energy 0.341163 Eh
Thermal correction to Enthalpy 0.342107 Eh
Thermal correction to Gibbs Free Energy 0.259199 Eh
Sum of electronic and zero-point Energies -1153.627729 Eh
Sum of electronic and thermal Energies -1153.605460 Eh
Sum of electronic and thermal Enthalpies -1153.604516 Eh
Sum of electronic and thermal Free Energies -1153.687425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4555 0.0116 -2.0558 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7965 -144.8792 -151.3887 6.3738 -19.6386 -1.6233

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