GENERAL INFO

Title: /TTF N_TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521708
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C8H2N2O2S4
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: -2157.50756158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4693 -0.0122 1.3223 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0168 -117.2886 -115.0318 -0.0479 16.5729 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -2157.50756158 Eh
Zero-point correction 0.090008 Eh
Thermal correction to Energy 0.106166 Eh
Thermal correction to Enthalpy 0.107110 Eh
Thermal correction to Gibbs Free Energy 0.044738 Eh
Sum of electronic and zero-point Energies -2157.417554 Eh
Sum of electronic and thermal Energies -2157.401396 Eh
Sum of electronic and thermal Enthalpies -2157.400452 Eh
Sum of electronic and thermal Free Energies -2157.462824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4693 -0.0122 1.3223 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0168 -117.2886 -115.0318 -0.0479 16.5729 0.0056

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