GENERAL INFO

Title: /TTF dicat_TTF-OH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521670
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C6H4O2S4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1972.62212063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0147 0.0007 0.0009 2.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5429 -57.4472 -90.7631 0.0061 0.0157 -1.7596

JOB |

Energies

Energy Value Units
SCF Done: -1972.62212063 Eh
Zero-point correction 0.093510 Eh
Thermal correction to Energy 0.105169 Eh
Thermal correction to Enthalpy 0.106113 Eh
Thermal correction to Gibbs Free Energy 0.054362 Eh
Sum of electronic and zero-point Energies -1972.528610 Eh
Sum of electronic and thermal Energies -1972.516952 Eh
Sum of electronic and thermal Enthalpies -1972.516008 Eh
Sum of electronic and thermal Free Energies -1972.567759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0147 0.0007 0.0009 2.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5429 -57.4472 -90.7631 0.0061 0.0157 -1.7596

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