GENERAL INFO

Title: /benzene-TTF dicat_Bz-TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521771
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C13H7NOS4
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: -2220.48004843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5570 1.6091 -0.0660 5.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
42.0338 -98.8621 -130.9548 -27.8359 2.6723 2.1063

JOB |

Energies

Energy Value Units
SCF Done: -2220.48004843 Eh
Zero-point correction 0.169608 Eh
Thermal correction to Energy 0.186581 Eh
Thermal correction to Enthalpy 0.187525 Eh
Thermal correction to Gibbs Free Energy 0.121986 Eh
Sum of electronic and zero-point Energies -2220.310441 Eh
Sum of electronic and thermal Energies -2220.293467 Eh
Sum of electronic and thermal Enthalpies -2220.292523 Eh
Sum of electronic and thermal Free Energies -2220.358062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5570 1.6091 -0.0660 5.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
42.0338 -98.8622 -130.9548 -27.8359 2.6723 2.1063

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