GENERAL INFO

Title: /TTF dicat_TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521668
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C8H2N2O2S4
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: -2156.82861705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7983 0.0019 -0.0021 11.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0226 -81.1897 -109.6140 0.0067 -0.0310 5.3450

JOB |

Energies

Energy Value Units
SCF Done: -2156.82861705 Eh
Zero-point correction 0.090635 Eh
Thermal correction to Energy 0.106115 Eh
Thermal correction to Enthalpy 0.107059 Eh
Thermal correction to Gibbs Free Energy 0.046116 Eh
Sum of electronic and zero-point Energies -2156.737982 Eh
Sum of electronic and thermal Energies -2156.722502 Eh
Sum of electronic and thermal Enthalpies -2156.721558 Eh
Sum of electronic and thermal Free Energies -2156.782501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7983 0.0019 -0.0021 11.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0226 -81.1897 -109.6140 0.0067 -0.0310 5.3450

Report data Creative Commons License
This HTML file Creative Commons License