GENERAL INFO

Title: TS_Dinaphtho_pentalene_1SHα
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471908
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H14S2
Calculation type: Geometry optimization TS
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1719.14259725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4258 0.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0308 -136.8130 -145.0104 -2.4290 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1719.14259725 Eh
Zero-point correction 0.297223 Eh
Thermal correction to Energy 0.316738 Eh
Thermal correction to Enthalpy 0.317682 Eh
Thermal correction to Gibbs Free Energy 0.249789 Eh
Sum of electronic and zero-point Energies -1718.845374 Eh
Sum of electronic and thermal Energies -1718.825859 Eh
Sum of electronic and thermal Enthalpies -1718.824915 Eh
Sum of electronic and thermal Free Energies -1718.892808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4258 0.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0308 -136.8130 -145.0104 -2.4290 0.0000 0.0000

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