GENERAL INFO

Title: 000019614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 N 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1762.39878804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7598 6.2945 -3.7184 7.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
645.3361 -148.7709 -138.9045 -19.9108 22.9225 -7.0548

JOB |

Energies

Energy Value Units
SCF Done: -1762.39877178 Eh
Zero-point correction 0.517531 Eh
Thermal correction to Energy 0.547670 Eh
Thermal correction to Enthalpy 0.548614 Eh
Thermal correction to Gibbs Free Energy 0.446521 Eh
Sum of electronic and zero-point Energies -1761.881241 Eh
Sum of electronic and thermal Energies -1761.851102 Eh
Sum of electronic and thermal Enthalpies -1761.850158 Eh
Sum of electronic and thermal Free Energies -1761.952251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9929 7.8022 -1.3391 8.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
645.4674 -136.8214 -149.8923 25.6106 16.5023 6.1507

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