GENERAL INFO

Title: 000007306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4534
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: -1403.42237821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 0.5291 -0.0941 0.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2086 -147.1783 -164.4923 22.2066 1.2393 -1.3690

JOB |

Energies

Energy Value Units
SCF Done: -1403.42218786 Eh
Zero-point correction 0.460725 Eh
Thermal correction to Energy 0.488012 Eh
Thermal correction to Enthalpy 0.488956 Eh
Thermal correction to Gibbs Free Energy 0.405172 Eh
Sum of electronic and zero-point Energies -1402.961463 Eh
Sum of electronic and thermal Energies -1402.934176 Eh
Sum of electronic and thermal Enthalpies -1402.933232 Eh
Sum of electronic and thermal Free Energies -1403.017016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0586 -0.0393 0.5330 0.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9103 -164.8799 -152.0741 -2.0658 -20.2810 -0.8968

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