GENERAL INFO

Title: AzoDyoZnTSbIRCfMIN_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328441
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C22H30F6O8S2Zn
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4631.99620279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0181 -1.5784 0.6237 9.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5426 -258.5900 -254.9927 -5.2803 -10.8688 -15.3942

JOB |

Energies

Energy Value Units
SCF Done: -4631.99620279 Eh
Zero-point correction 0.531453 Eh
Thermal correction to Energy 0.571088 Eh
Thermal correction to Enthalpy 0.572032 Eh
Thermal correction to Gibbs Free Energy 0.456568 Eh
Sum of electronic and zero-point Energies -4631.464749 Eh
Sum of electronic and thermal Energies -4631.425115 Eh
Sum of electronic and thermal Enthalpies -4631.424171 Eh
Sum of electronic and thermal Free Energies -4631.539635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0181 -1.5784 0.6237 9.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5426 -258.5900 -254.9927 -5.2803 -10.8688 -15.3942

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