GENERAL INFO

Title: 000116021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2 S 1
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: -1403.41751551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.8277 -2.4320 2.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0715 -144.1557 -158.6868 -0.0081 -0.0226 -3.3855

JOB |

Energies

Energy Value Units
SCF Done: -1403.41753534 Eh
Zero-point correction 0.462265 Eh
Thermal correction to Energy 0.488939 Eh
Thermal correction to Enthalpy 0.489883 Eh
Thermal correction to Gibbs Free Energy 0.404591 Eh
Sum of electronic and zero-point Energies -1402.955270 Eh
Sum of electronic and thermal Energies -1402.928596 Eh
Sum of electronic and thermal Enthalpies -1402.927652 Eh
Sum of electronic and thermal Free Energies -1403.012944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.5823 -2.5013 2.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0595 -151.2633 -151.4936 -0.0099 0.0068 -8.0314

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