GENERAL INFO

Title: Left_Dinaphtho_pentalene_1SHα
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471906
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: -1719.14498273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 1.0410 0.0077 1.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0070 -147.6651 -175.3929 1.4620 2.8919 -0.4595

JOB |

Energies

Energy Value Units
SCF Done: -1719.14498273 Eh
Zero-point correction 0.299296 Eh
Thermal correction to Energy 0.319068 Eh
Thermal correction to Enthalpy 0.320012 Eh
Thermal correction to Gibbs Free Energy 0.250872 Eh
Sum of electronic and zero-point Energies -1718.845687 Eh
Sum of electronic and thermal Energies -1718.825915 Eh
Sum of electronic and thermal Enthalpies -1718.824970 Eh
Sum of electronic and thermal Free Energies -1718.894111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 1.0410 0.0077 1.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0070 -147.6651 -175.3929 1.4620 2.8919 -0.4595

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