GENERAL INFO

Title: /benzene-TTF N_Bz-TTF-OH-CN-trans_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521785
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: -2221.04243662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7283 3.2048 0.9480 5.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5867 -126.8340 -142.3249 -12.0708 7.1458 1.8181

JOB |

Energies

Energy Value Units
SCF Done: -2221.04243662 Eh
Zero-point correction 0.167997 Eh
Thermal correction to Energy 0.185727 Eh
Thermal correction to Enthalpy 0.186671 Eh
Thermal correction to Gibbs Free Energy 0.119683 Eh
Sum of electronic and zero-point Energies -2220.874440 Eh
Sum of electronic and thermal Energies -2220.856709 Eh
Sum of electronic and thermal Enthalpies -2220.855765 Eh
Sum of electronic and thermal Free Energies -2220.922753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7283 3.2048 0.9480 5.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5866 -126.8340 -142.3249 -12.0708 7.1458 1.8181

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