GENERAL INFO

Title: Phen-PhSMe-Cation-Isolated
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/333
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Raka
Formula: C26H22N2S2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -1909.58475771 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
71.8142 73.3995 68.7316 123.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
916.4510 1033.3659 809.9983 1098.5422 1026.1331 1050.2660

JOB |

Energies

Energy Value Units
SCF Done: -1909.58475771 Eh
Zero-point correction 0.416278 Eh
Thermal correction to Energy 0.441890 Eh
Thermal correction to Enthalpy 0.442834 Eh
Thermal correction to Gibbs Free Energy 0.357227 Eh
Sum of electronic and zero-point Energies -1909.168480 Eh
Sum of electronic and thermal Energies -1909.142868 Eh
Sum of electronic and thermal Enthalpies -1909.141924 Eh
Sum of electronic and thermal Free Energies -1909.227531 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
71.8142 73.3995 68.7316 123.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
916.4513 1033.3658 809.9983 1098.5424 1026.1333 1050.2660

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