GENERAL INFO

Title: /benzene-TTF dicat_Bz-TTF-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521765
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C14H6N2S4
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: -2237.44737409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8811 0.0003 0.0005 14.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
36.0776 -117.4821 -131.4929 0.0034 0.0130 6.8139

JOB |

Energies

Energy Value Units
SCF Done: -2237.44737409 Eh
Zero-point correction 0.164034 Eh
Thermal correction to Energy 0.181496 Eh
Thermal correction to Enthalpy 0.182440 Eh
Thermal correction to Gibbs Free Energy 0.115473 Eh
Sum of electronic and zero-point Energies -2237.283340 Eh
Sum of electronic and thermal Energies -2237.265878 Eh
Sum of electronic and thermal Enthalpies -2237.264934 Eh
Sum of electronic and thermal Free Energies -2237.331901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8811 0.0003 0.0005 14.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
36.0776 -117.4821 -131.4929 0.0034 0.0130 6.8139

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