GENERAL INFO

Title: 000233794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN4S
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: -1170.64357531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1374 -0.8327 -0.3629 5.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9293 -130.9721 -133.2674 0.6335 -3.4039 4.6633

JOB |

Energies

Energy Value Units
SCF Done: -1170.64359464 Eh
Zero-point correction 0.246699 Eh
Thermal correction to Energy 0.264916 Eh
Thermal correction to Enthalpy 0.265860 Eh
Thermal correction to Gibbs Free Energy 0.193659 Eh
Sum of electronic and zero-point Energies -1170.396895 Eh
Sum of electronic and thermal Energies -1170.378679 Eh
Sum of electronic and thermal Enthalpies -1170.377735 Eh
Sum of electronic and thermal Free Energies -1170.449936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1980 0.4252 0.1254 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6221 -129.9444 -134.1525 -1.8744 2.3300 4.5659

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