GENERAL INFO

Title: /anthracene-TTF cat_An-TTF-OH-CN-trans_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521684
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: -2527.78005821 Eh

Spin

S^2

S**2 before annihilation = 0.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2873 0.5420 -0.9269 8.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8685 -142.9696 -162.4211 -24.3660 -28.6518 -3.0817

JOB |

Energies

Energy Value Units
SCF Done: -2527.78005821 Eh
Zero-point correction 0.263824 Eh
Thermal correction to Energy 0.286126 Eh
Thermal correction to Enthalpy 0.287070 Eh
Thermal correction to Gibbs Free Energy 0.210563 Eh
Sum of electronic and zero-point Energies -2527.516235 Eh
Sum of electronic and thermal Energies -2527.493932 Eh
Sum of electronic and thermal Enthalpies -2527.492988 Eh
Sum of electronic and thermal Free Energies -2527.569495 Eh

Spin

S^2

S**2 before annihilation = 0.7855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2873 0.5420 -0.9269 8.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8686 -142.9696 -162.4211 -24.3660 -28.6518 -3.0817

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