GENERAL INFO

Title: /TTF cat_TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521664
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C6H4S4
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1822.75245820 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0007 0.0039 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2756 -71.2590 -86.9015 -0.0024 -0.0025 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1822.75245820 Eh
Zero-point correction 0.084410 Eh
Thermal correction to Energy 0.093638 Eh
Thermal correction to Enthalpy 0.094582 Eh
Thermal correction to Gibbs Free Energy 0.047696 Eh
Sum of electronic and zero-point Energies -1822.668048 Eh
Sum of electronic and thermal Energies -1822.658820 Eh
Sum of electronic and thermal Enthalpies -1822.657876 Eh
Sum of electronic and thermal Free Energies -1822.704762 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0007 0.0039 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2756 -71.2590 -86.9015 -0.0024 -0.0025 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License