GENERAL INFO

Title: 000089205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1680.73622742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 1.0997 -2.2232 2.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2163 -148.4580 -152.6344 -1.7967 -2.1493 6.5048

JOB |

Energies

Energy Value Units
SCF Done: -1680.73606444 Eh
Zero-point correction 0.393496 Eh
Thermal correction to Energy 0.416346 Eh
Thermal correction to Enthalpy 0.417290 Eh
Thermal correction to Gibbs Free Energy 0.340375 Eh
Sum of electronic and zero-point Energies -1680.342568 Eh
Sum of electronic and thermal Energies -1680.319719 Eh
Sum of electronic and thermal Enthalpies -1680.318775 Eh
Sum of electronic and thermal Free Energies -1680.395689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7822 0.5885 2.2831 2.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0884 -150.5493 -152.6691 3.9826 -4.3378 -4.0910

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