GENERAL INFO

Title: 000244968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrNOS
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: -887.226692837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8191 0.8540 -0.0028 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0441 -94.0893 -93.3268 3.9621 -0.0094 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -887.226694295 Eh
Zero-point correction 0.124444 Eh
Thermal correction to Energy 0.137293 Eh
Thermal correction to Enthalpy 0.138237 Eh
Thermal correction to Gibbs Free Energy 0.081865 Eh
Sum of electronic and zero-point Energies -887.102251 Eh
Sum of electronic and thermal Energies -887.089402 Eh
Sum of electronic and thermal Enthalpies -887.088458 Eh
Sum of electronic and thermal Free Energies -887.144829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8855 -0.2858 0.0030 4.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5790 -95.3681 -93.3263 -6.0810 -0.0135 -0.0058

Report data Creative Commons License
This HTML file Creative Commons License