GENERAL INFO

Title: 000132425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74741
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: -1403.42319818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2683 -1.6245 1.2335 2.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7932 -163.7540 -158.6106 0.9869 14.4150 2.4674

JOB |

Energies

Energy Value Units
SCF Done: -1403.42319814 Eh
Zero-point correction 0.464946 Eh
Thermal correction to Energy 0.491981 Eh
Thermal correction to Enthalpy 0.492925 Eh
Thermal correction to Gibbs Free Energy 0.403562 Eh
Sum of electronic and zero-point Energies -1402.958252 Eh
Sum of electronic and thermal Energies -1402.931217 Eh
Sum of electronic and thermal Enthalpies -1402.930273 Eh
Sum of electronic and thermal Free Energies -1403.019636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1227 1.4858 -1.4173 2.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3144 -160.6102 -159.7644 -4.5794 -13.0260 6.1694

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