GENERAL INFO

Title: /anthracene-TTF N_An-TTF-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521698
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C22H10N2S4
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: -2545.00807427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8151 0.0000 -1.9239 7.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5134 -180.3077 -183.9698 -0.0009 30.4119 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2545.00807427 Eh
Zero-point correction 0.257752 Eh
Thermal correction to Energy 0.280920 Eh
Thermal correction to Enthalpy 0.281864 Eh
Thermal correction to Gibbs Free Energy 0.203597 Eh
Sum of electronic and zero-point Energies -2544.750323 Eh
Sum of electronic and thermal Energies -2544.727154 Eh
Sum of electronic and thermal Enthalpies -2544.726210 Eh
Sum of electronic and thermal Free Energies -2544.804477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8151 0.0000 -1.9239 7.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5133 -180.3077 -183.9698 -0.0009 30.4119 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2546.57965764 Eh

Energy Value Units
HF -2546.5796576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2330 0.0001 -2.2542 7.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6030 -180.7190 -184.3273 -0.0010 31.6319 -0.0009

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