GENERAL INFO

Title: 000170631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 N 1 O 4 S 1
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: -2135.07172773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0836 4.1289 -1.3064 4.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7266 -148.3855 -131.2123 13.3418 -6.2181 -0.4063

JOB |

Energies

Energy Value Units
SCF Done: -2135.07178350 Eh
Zero-point correction 0.189032 Eh
Thermal correction to Energy 0.208297 Eh
Thermal correction to Enthalpy 0.209241 Eh
Thermal correction to Gibbs Free Energy 0.140558 Eh
Sum of electronic and zero-point Energies -2134.882752 Eh
Sum of electronic and thermal Energies -2134.863487 Eh
Sum of electronic and thermal Enthalpies -2134.862542 Eh
Sum of electronic and thermal Free Energies -2134.931225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2182 4.2596 -0.1760 4.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4368 -146.2158 -133.0974 -13.7587 0.2142 6.9386

Report data Creative Commons License
This HTML file Creative Commons License