GENERAL INFO

Title: 000191551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 4 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: -1554.91989718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7815 -3.1510 0.3661 4.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2685 -173.6042 -168.8238 32.0327 13.6263 -6.1304

JOB |

Energies

Energy Value Units
SCF Done: -1554.92003645 Eh
Zero-point correction 0.501851 Eh
Thermal correction to Energy 0.527648 Eh
Thermal correction to Enthalpy 0.528592 Eh
Thermal correction to Gibbs Free Energy 0.448006 Eh
Sum of electronic and zero-point Energies -1554.418185 Eh
Sum of electronic and thermal Energies -1554.392389 Eh
Sum of electronic and thermal Enthalpies -1554.391444 Eh
Sum of electronic and thermal Free Energies -1554.472031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9894 2.9628 -0.2941 4.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6575 -169.4854 -169.1428 -29.1219 -14.5821 -5.0704

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