GENERAL INFO

Title: 000005482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 3 N 2 O 1 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: -2579.02773918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7679 2.2045 0.9167 2.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6402 -171.2927 -162.5379 20.7054 4.3913 -2.0274

JOB |

Energies

Energy Value Units
SCF Done: -2579.02765450 Eh
Zero-point correction 0.253946 Eh
Thermal correction to Energy 0.275860 Eh
Thermal correction to Enthalpy 0.276804 Eh
Thermal correction to Gibbs Free Energy 0.196276 Eh
Sum of electronic and zero-point Energies -2578.773709 Eh
Sum of electronic and thermal Energies -2578.751795 Eh
Sum of electronic and thermal Enthalpies -2578.750850 Eh
Sum of electronic and thermal Free Energies -2578.831379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1431 -2.9236 -0.5074 2.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9192 -194.6003 -161.9505 -9.1230 -0.9578 -0.1079

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