GENERAL INFO

Title: 000007308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4533
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: -1403.42261916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -0.2739 -0.6928 0.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0091 -145.9267 -161.1050 19.8839 -2.4167 -0.8628

JOB |

Energies

Energy Value Units
SCF Done: -1403.42233715 Eh
Zero-point correction 0.460527 Eh
Thermal correction to Energy 0.487882 Eh
Thermal correction to Enthalpy 0.488826 Eh
Thermal correction to Gibbs Free Energy 0.405187 Eh
Sum of electronic and zero-point Energies -1402.961810 Eh
Sum of electronic and thermal Energies -1402.934455 Eh
Sum of electronic and thermal Enthalpies -1402.933511 Eh
Sum of electronic and thermal Free Energies -1403.017150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 0.7059 0.2337 0.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3790 -161.3733 -152.4216 -0.6701 18.8721 0.8015

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