GENERAL INFO

Title: /benzene-TTF N_Bz-TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521779
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C14H6N2O2S4
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: -2388.29745083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9360 0.0014 2.1571 8.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1314 -147.1924 -153.7823 -0.0085 -20.1406 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2388.29745083 Eh
Zero-point correction 0.170755 Eh
Thermal correction to Energy 0.191936 Eh
Thermal correction to Enthalpy 0.192881 Eh
Thermal correction to Gibbs Free Energy 0.117831 Eh
Sum of electronic and zero-point Energies -2388.126695 Eh
Sum of electronic and thermal Energies -2388.105514 Eh
Sum of electronic and thermal Enthalpies -2388.104570 Eh
Sum of electronic and thermal Free Energies -2388.179620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9360 0.0014 2.1571 8.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1314 -147.1924 -153.7823 -0.0085 -20.1406 -0.0012

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