GENERAL INFO

Title: 000288090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2N2O5S
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: -2224.96207617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4095 2.6168 -0.3030 2.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8580 -144.5999 -152.6596 3.0811 -14.0370 -0.5431

JOB |

Energies

Energy Value Units
SCF Done: -2224.96205888 Eh
Zero-point correction 0.157707 Eh
Thermal correction to Energy 0.177389 Eh
Thermal correction to Enthalpy 0.178333 Eh
Thermal correction to Gibbs Free Energy 0.106720 Eh
Sum of electronic and zero-point Energies -2224.804352 Eh
Sum of electronic and thermal Energies -2224.784670 Eh
Sum of electronic and thermal Enthalpies -2224.783726 Eh
Sum of electronic and thermal Free Energies -2224.855339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7349 -1.3470 -2.0251 2.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5645 -148.8564 -150.3007 -8.5082 11.4756 4.1030

Report data Creative Commons License
This HTML file Creative Commons License