GENERAL INFO

Title: 000116995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 5 S 2
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: -2093.38309240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9056 3.5431 -3.4114 6.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1815 -134.1695 -150.5997 24.6891 1.9465 -8.8849

JOB |

Energies

Energy Value Units
SCF Done: -2093.38300588 Eh
Zero-point correction 0.184871 Eh
Thermal correction to Energy 0.204421 Eh
Thermal correction to Enthalpy 0.205365 Eh
Thermal correction to Gibbs Free Energy 0.133193 Eh
Sum of electronic and zero-point Energies -2093.198135 Eh
Sum of electronic and thermal Energies -2093.178585 Eh
Sum of electronic and thermal Enthalpies -2093.177641 Eh
Sum of electronic and thermal Free Energies -2093.249813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1720 2.2881 -4.0995 6.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3404 -133.5550 -145.2990 23.0975 -0.3770 -12.5480

Report data Creative Commons License
This HTML file Creative Commons License