GENERAL INFO

Title: /TTF N_TTF-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521706
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2007.24229293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6902 0.0001 -0.3535 7.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7748 -112.6202 -109.6950 -0.0033 8.0122 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2007.24229293 Eh
Zero-point correction 0.081191 Eh
Thermal correction to Energy 0.094505 Eh
Thermal correction to Enthalpy 0.095449 Eh
Thermal correction to Gibbs Free Energy 0.039171 Eh
Sum of electronic and zero-point Energies -2007.161102 Eh
Sum of electronic and thermal Energies -2007.147788 Eh
Sum of electronic and thermal Enthalpies -2007.146844 Eh
Sum of electronic and thermal Free Energies -2007.203122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6902 0.0001 -0.3535 7.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7748 -112.6202 -109.6950 -0.0033 8.0122 -0.0002

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