GENERAL INFO

Title: 000257024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4Br2N2O4S
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: -986.673748234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.3771 -0.0007 6.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1832 -101.0834 -101.2350 0.0115 -2.4284 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -986.673738124 Eh
Zero-point correction 0.047108 Eh
Thermal correction to Energy 0.059898 Eh
Thermal correction to Enthalpy 0.060843 Eh
Thermal correction to Gibbs Free Energy 0.004404 Eh
Sum of electronic and zero-point Energies -986.626630 Eh
Sum of electronic and thermal Energies -986.613840 Eh
Sum of electronic and thermal Enthalpies -986.612896 Eh
Sum of electronic and thermal Free Energies -986.669334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 -6.3771 -0.0002 6.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8632 -110.6817 -100.5552 -0.0110 3.0900 -0.0064

Report data Creative Commons License
This HTML file Creative Commons License