GENERAL INFO

Title: /anthracene-TTF cat_An-TTF-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521676
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C22H10N2S4
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2544.75861507 Eh

Spin

S^2

S**2 before annihilation = 0.7839

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5947 -0.0000 -0.2740 12.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1612 -151.5903 -166.0029 -0.0003 38.1859 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2544.75861507 Eh
Zero-point correction 0.258193 Eh
Thermal correction to Energy 0.281087 Eh
Thermal correction to Enthalpy 0.282031 Eh
Thermal correction to Gibbs Free Energy 0.203771 Eh
Sum of electronic and zero-point Energies -2544.500422 Eh
Sum of electronic and thermal Energies -2544.477528 Eh
Sum of electronic and thermal Enthalpies -2544.476584 Eh
Sum of electronic and thermal Free Energies -2544.554844 Eh

Spin

S^2

S**2 before annihilation = 0.7839

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5947 -0.0000 -0.2740 12.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1612 -151.5903 -166.0029 -0.0004 38.1859 -0.0000

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