GENERAL INFO

Title: 000266902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26ClNO6S2
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: -2690.02405231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0440 -3.9812 -2.9445 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7327 -225.0088 -235.6904 -14.7060 -50.6197 -5.2589

JOB |

Energies

Energy Value Units
SCF Done: -2690.02410775 Eh
Zero-point correction 0.451123 Eh
Thermal correction to Energy 0.487244 Eh
Thermal correction to Enthalpy 0.488189 Eh
Thermal correction to Gibbs Free Energy 0.372313 Eh
Sum of electronic and zero-point Energies -2689.572985 Eh
Sum of electronic and thermal Energies -2689.536863 Eh
Sum of electronic and thermal Enthalpies -2689.535919 Eh
Sum of electronic and thermal Free Energies -2689.651795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3336 -4.2237 2.7663 5.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4226 -256.3111 -222.1748 -31.9194 5.0199 -5.1390

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