GENERAL INFO

Title: /TTF dicat_TTF-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521666
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C8H2N2S4
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: -2006.54626384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5325 -0.0011 -0.0002 12.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3675 -84.9165 -97.0647 0.0024 -0.0073 3.9208

JOB |

Energies

Energy Value Units
SCF Done: -2006.54626384 Eh
Zero-point correction 0.082056 Eh
Thermal correction to Energy 0.094829 Eh
Thermal correction to Enthalpy 0.095773 Eh
Thermal correction to Gibbs Free Energy 0.040583 Eh
Sum of electronic and zero-point Energies -2006.464208 Eh
Sum of electronic and thermal Energies -2006.451435 Eh
Sum of electronic and thermal Enthalpies -2006.450491 Eh
Sum of electronic and thermal Free Energies -2006.505681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5325 -0.0011 -0.0002 12.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3675 -84.9165 -97.0647 0.0024 -0.0073 3.9208

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