GENERAL INFO

Title: Right_Dinaphtho_pentalene_1SHβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471937
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: -1719.14242223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2155 -1.6987 -0.4356 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8861 -140.9731 -177.0436 -1.3117 6.8832 0.9217

JOB |

Energies

Energy Value Units
SCF Done: -1719.14242223 Eh
Zero-point correction 0.298125 Eh
Thermal correction to Energy 0.318215 Eh
Thermal correction to Enthalpy 0.319160 Eh
Thermal correction to Gibbs Free Energy 0.249008 Eh
Sum of electronic and zero-point Energies -1718.844297 Eh
Sum of electronic and thermal Energies -1718.824207 Eh
Sum of electronic and thermal Enthalpies -1718.823263 Eh
Sum of electronic and thermal Free Energies -1718.893414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2155 -1.6987 -0.4356 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8861 -140.9731 -177.0436 -1.3117 6.8832 0.9217

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