GENERAL INFO

Title: 000195185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 O 1 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: -1331.83863679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 -0.3788 -1.1743 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7853 -152.6027 -159.9649 -16.6530 12.2000 0.5418

JOB |

Energies

Energy Value Units
SCF Done: -1331.83856144 Eh
Zero-point correction 0.530344 Eh
Thermal correction to Energy 0.555323 Eh
Thermal correction to Enthalpy 0.556267 Eh
Thermal correction to Gibbs Free Energy 0.477363 Eh
Sum of electronic and zero-point Energies -1331.308218 Eh
Sum of electronic and thermal Energies -1331.283238 Eh
Sum of electronic and thermal Enthalpies -1331.282294 Eh
Sum of electronic and thermal Free Energies -1331.361199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9387 0.4193 1.2031 1.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9799 -152.9168 -158.8129 16.6601 -11.7694 -0.0744

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