GENERAL INFO

Title: TS_pentalene_1SHβ_substituent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471938
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1719.13283483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 -0.8342 0.0589 0.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4390 -141.9490 -173.1297 0.9971 15.5621 0.2602

JOB |

Energies

Energy Value Units
SCF Done: -1719.13283483 Eh
Zero-point correction 0.295285 Eh
Thermal correction to Energy 0.315306 Eh
Thermal correction to Enthalpy 0.316250 Eh
Thermal correction to Gibbs Free Energy 0.246182 Eh
Sum of electronic and zero-point Energies -1718.837550 Eh
Sum of electronic and thermal Energies -1718.817529 Eh
Sum of electronic and thermal Enthalpies -1718.816585 Eh
Sum of electronic and thermal Free Energies -1718.886652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 -0.8342 0.0589 0.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4390 -141.9490 -173.1297 0.9971 15.5621 0.2602

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