GENERAL INFO

Title: 000295688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186862
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: -1114.39640142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 3.3340 -0.2557 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8359 -109.0664 -123.4280 13.0862 -0.2640 -1.5106

JOB |

Energies

Energy Value Units
SCF Done: -1114.39640647 Eh
Zero-point correction 0.221392 Eh
Thermal correction to Energy 0.238804 Eh
Thermal correction to Enthalpy 0.239748 Eh
Thermal correction to Gibbs Free Energy 0.174009 Eh
Sum of electronic and zero-point Energies -1114.175014 Eh
Sum of electronic and thermal Energies -1114.157603 Eh
Sum of electronic and thermal Enthalpies -1114.156659 Eh
Sum of electronic and thermal Free Energies -1114.222398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9800 -3.2724 0.5373 3.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3050 -108.8052 -123.1939 -16.9820 0.8204 -2.8178

Report data Creative Commons License
This HTML file Creative Commons License