GENERAL INFO

Title: 000218794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18Br2N2OS
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: -1076.63212313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2886 0.7358 1.9391 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2847 -135.6090 -134.0113 -0.7176 15.8536 -0.1145

JOB |

Energies

Energy Value Units
SCF Done: -1076.63212023 Eh
Zero-point correction 0.281145 Eh
Thermal correction to Energy 0.302609 Eh
Thermal correction to Enthalpy 0.303553 Eh
Thermal correction to Gibbs Free Energy 0.224275 Eh
Sum of electronic and zero-point Energies -1076.350976 Eh
Sum of electronic and thermal Energies -1076.329511 Eh
Sum of electronic and thermal Enthalpies -1076.328567 Eh
Sum of electronic and thermal Free Energies -1076.407846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2777 -0.6761 1.9623 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6953 -135.3326 -134.0190 -0.4907 -17.7946 -0.1634

Report data Creative Commons License
This HTML file Creative Commons License