GENERAL INFO

Title: 000147577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 1 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: -1834.37599059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5323 0.3629 -1.4869 2.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4644 -165.0181 -162.5800 -5.0706 -12.7933 2.7179

JOB |

Energies

Energy Value Units
SCF Done: -1834.37599799 Eh
Zero-point correction 0.453842 Eh
Thermal correction to Energy 0.480653 Eh
Thermal correction to Enthalpy 0.481597 Eh
Thermal correction to Gibbs Free Energy 0.393783 Eh
Sum of electronic and zero-point Energies -1833.922156 Eh
Sum of electronic and thermal Energies -1833.895345 Eh
Sum of electronic and thermal Enthalpies -1833.894401 Eh
Sum of electronic and thermal Free Energies -1833.982215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3205 0.7309 -1.5538 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1154 -173.6426 -162.2260 -19.4942 -11.2406 -1.1840

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