GENERAL INFO

Title: 000260991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4Cl4N2O3S
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: -2993.66402631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0615 1.4609 4.6393 5.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5894 -155.2353 -160.7523 -7.2133 -6.3656 4.9519

JOB |

Energies

Energy Value Units
SCF Done: -2993.66402369 Eh
Zero-point correction 0.132953 Eh
Thermal correction to Energy 0.152442 Eh
Thermal correction to Enthalpy 0.153386 Eh
Thermal correction to Gibbs Free Energy 0.081701 Eh
Sum of electronic and zero-point Energies -2993.531071 Eh
Sum of electronic and thermal Energies -2993.511582 Eh
Sum of electronic and thermal Enthalpies -2993.510637 Eh
Sum of electronic and thermal Free Energies -2993.582323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3204 2.1994 -4.2054 5.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1261 -154.4646 -163.6599 7.9162 -6.1487 -2.9251

Report data Creative Commons License
This HTML file Creative Commons License