GENERAL INFO

Title: Left_Dinaphtho_pentalene_1SHβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471936
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H14S2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1719.14242226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2143 -1.6996 0.4357 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8716 -140.9709 -177.0443 1.3076 6.8729 -0.9255

JOB |

Energies

Energy Value Units
SCF Done: -1719.14242226 Eh
Zero-point correction 0.298123 Eh
Thermal correction to Energy 0.318216 Eh
Thermal correction to Enthalpy 0.319161 Eh
Thermal correction to Gibbs Free Energy 0.249000 Eh
Sum of electronic and zero-point Energies -1718.844299 Eh
Sum of electronic and thermal Energies -1718.824206 Eh
Sum of electronic and thermal Enthalpies -1718.823262 Eh
Sum of electronic and thermal Free Energies -1718.893422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2143 -1.6996 0.4357 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8716 -140.9709 -177.0443 1.3076 6.8729 -0.9255

Report data Creative Commons License
This HTML file Creative Commons License