GENERAL INFO

Title: 000153422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1908.33764543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.0072 -3.0423 3.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3940 -160.0708 -183.7990 -2.1289 0.0073 -0.0769

JOB |

Energies

Energy Value Units
SCF Done: -1908.33761265 Eh
Zero-point correction 0.431525 Eh
Thermal correction to Energy 0.460659 Eh
Thermal correction to Enthalpy 0.461603 Eh
Thermal correction to Gibbs Free Energy 0.367924 Eh
Sum of electronic and zero-point Energies -1907.906088 Eh
Sum of electronic and thermal Energies -1907.876954 Eh
Sum of electronic and thermal Enthalpies -1907.876010 Eh
Sum of electronic and thermal Free Energies -1907.969688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0111 3.0432 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6619 -159.7983 -184.3292 1.9541 0.0222 0.0776

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