GENERAL INFO

Title: 000282321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N6O6S
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: -2792.44869563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -3.7236 0.0015 3.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7891 -261.1481 -223.2856 0.0033 -12.8738 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -2792.44871555 Eh
Zero-point correction 0.357434 Eh
Thermal correction to Energy 0.390751 Eh
Thermal correction to Enthalpy 0.391696 Eh
Thermal correction to Gibbs Free Energy 0.282016 Eh
Sum of electronic and zero-point Energies -2792.091282 Eh
Sum of electronic and thermal Energies -2792.057964 Eh
Sum of electronic and thermal Enthalpies -2792.057020 Eh
Sum of electronic and thermal Free Energies -2792.166700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.7235 0.0002 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8335 -262.9307 -222.2415 0.0004 -12.3141 -0.0008

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