GENERAL INFO

Title: /anthracene-TTF cat_An-TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521682
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C21H11NOS4
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: -2527.78002083 Eh

Spin

S^2

S**2 before annihilation = 0.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2745 2.7388 -1.6209 8.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3583 -150.7834 -158.2507 -19.6572 -26.4885 -10.3099

JOB |

Energies

Energy Value Units
SCF Done: -2527.78002083 Eh
Zero-point correction 0.263903 Eh
Thermal correction to Energy 0.286196 Eh
Thermal correction to Enthalpy 0.287140 Eh
Thermal correction to Gibbs Free Energy 0.210654 Eh
Sum of electronic and zero-point Energies -2527.516118 Eh
Sum of electronic and thermal Energies -2527.493825 Eh
Sum of electronic and thermal Enthalpies -2527.492881 Eh
Sum of electronic and thermal Free Energies -2527.569366 Eh

Spin

S^2

S**2 before annihilation = 0.7856

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2745 2.7388 -1.6209 8.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3583 -150.7834 -158.2507 -19.6572 -26.4885 -10.3099

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