GENERAL INFO

Title: /TTF N_TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521716
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C6H4S4
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1822.98595191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0005 0.4223 0.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8358 -85.0417 -91.5802 -0.0011 0.0029 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1822.98595191 Eh
Zero-point correction 0.083459 Eh
Thermal correction to Energy 0.093185 Eh
Thermal correction to Enthalpy 0.094129 Eh
Thermal correction to Gibbs Free Energy 0.046246 Eh
Sum of electronic and zero-point Energies -1822.902493 Eh
Sum of electronic and thermal Energies -1822.892767 Eh
Sum of electronic and thermal Enthalpies -1822.891823 Eh
Sum of electronic and thermal Free Energies -1822.939706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0005 0.4223 0.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8358 -85.0417 -91.5802 -0.0011 0.0029 0.0004

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