GENERAL INFO

Title: 000291494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13BrN2O4S2
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: -1911.65498420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5441 -6.1221 -0.0186 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5034 -141.5191 -179.9385 -5.4443 -17.6617 -3.1291

JOB |

Energies

Energy Value Units
SCF Done: -1911.65495753 Eh
Zero-point correction 0.267260 Eh
Thermal correction to Energy 0.293733 Eh
Thermal correction to Enthalpy 0.294677 Eh
Thermal correction to Gibbs Free Energy 0.203498 Eh
Sum of electronic and zero-point Energies -1911.387697 Eh
Sum of electronic and thermal Energies -1911.361225 Eh
Sum of electronic and thermal Enthalpies -1911.360281 Eh
Sum of electronic and thermal Free Energies -1911.451459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4556 3.1756 0.1631 6.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6166 -176.0030 -181.5680 -33.8902 10.0775 16.1651

Report data Creative Commons License
This HTML file Creative Commons License