GENERAL INFO

Title: 000071736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 2 N 5 O 5 S 3
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: -3456.96100166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3787 -4.3673 -3.5954 10.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1062 -248.9032 -221.8123 -50.6581 -26.3633 -27.6296

JOB |

Energies

Energy Value Units
SCF Done: -3456.96080040 Eh
Zero-point correction 0.318214 Eh
Thermal correction to Energy 0.351107 Eh
Thermal correction to Enthalpy 0.352051 Eh
Thermal correction to Gibbs Free Energy 0.244790 Eh
Sum of electronic and zero-point Energies -3456.642586 Eh
Sum of electronic and thermal Energies -3456.609693 Eh
Sum of electronic and thermal Enthalpies -3456.608749 Eh
Sum of electronic and thermal Free Energies -3456.716010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3092 -1.9758 3.1221 10.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8527 -225.1205 -219.5878 41.3062 -29.3471 18.3748

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