GENERAL INFO

Title: 000162241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 4 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: -2453.07025970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7829 -0.7377 3.7582 4.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2750 -175.6206 -173.0921 -16.5106 -3.8447 -12.6603

JOB |

Energies

Energy Value Units
SCF Done: -2453.07030106 Eh
Zero-point correction 0.256758 Eh
Thermal correction to Energy 0.283000 Eh
Thermal correction to Enthalpy 0.283945 Eh
Thermal correction to Gibbs Free Energy 0.195033 Eh
Sum of electronic and zero-point Energies -2452.813543 Eh
Sum of electronic and thermal Energies -2452.787301 Eh
Sum of electronic and thermal Enthalpies -2452.786357 Eh
Sum of electronic and thermal Free Energies -2452.875268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0096 -3.4915 1.2714 4.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6543 -174.8960 -175.8160 -6.1604 -16.3622 -14.9741

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