GENERAL INFO

Title: /TTF dicat_TTF-OH-CN-trans_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521674
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C7H3NOS4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1989.59117612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8882 0.3082 1.2656 7.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9188 -74.5239 -94.2368 -21.1152 -2.6511 0.2396

JOB |

Energies

Energy Value Units
SCF Done: -1989.59117612 Eh
Zero-point correction 0.088095 Eh
Thermal correction to Energy 0.100125 Eh
Thermal correction to Enthalpy 0.101069 Eh
Thermal correction to Gibbs Free Energy 0.047979 Eh
Sum of electronic and zero-point Energies -1989.503081 Eh
Sum of electronic and thermal Energies -1989.491051 Eh
Sum of electronic and thermal Enthalpies -1989.490107 Eh
Sum of electronic and thermal Free Energies -1989.543197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8882 0.3082 1.2656 7.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9188 -74.5239 -94.2368 -21.1152 -2.6511 0.2396

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