GENERAL INFO

Title: AzoDyoZnTSb_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328442
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C22H30F6O8S2Zn
Calculation type: Geometry optimization TS
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: -4631.92451605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2212 3.3641 -0.6736 20.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8721 -265.0431 -253.5133 -4.8928 -2.3248 14.6996

JOB |

Energies

Energy Value Units
SCF Done: -4631.92451605 Eh
Zero-point correction 0.524601 Eh
Thermal correction to Energy 0.565174 Eh
Thermal correction to Enthalpy 0.566118 Eh
Thermal correction to Gibbs Free Energy 0.446950 Eh
Sum of electronic and zero-point Energies -4631.399915 Eh
Sum of electronic and thermal Energies -4631.359343 Eh
Sum of electronic and thermal Enthalpies -4631.358398 Eh
Sum of electronic and thermal Free Energies -4631.477566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2212 3.3641 -0.6736 20.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8721 -265.0431 -253.5133 -4.8928 -2.3248 14.6996

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