GENERAL INFO

Title: /benzene-TTF N_Bz-TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521783
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C13H7NOS4
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: -2221.04247554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 1.3253 0.9866 4.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8056 -127.5296 -142.3301 -25.0588 6.5319 -2.1442

JOB |

Energies

Energy Value Units
SCF Done: -2221.04247554 Eh
Zero-point correction 0.167893 Eh
Thermal correction to Energy 0.185630 Eh
Thermal correction to Enthalpy 0.186574 Eh
Thermal correction to Gibbs Free Energy 0.119569 Eh
Sum of electronic and zero-point Energies -2220.874582 Eh
Sum of electronic and thermal Energies -2220.856846 Eh
Sum of electronic and thermal Enthalpies -2220.855901 Eh
Sum of electronic and thermal Free Energies -2220.922907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 1.3253 0.9866 4.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8057 -127.5296 -142.3301 -25.0588 6.5319 -2.1442

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