GENERAL INFO

Title: 000191285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 3 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: -1480.96557160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9263 2.1327 1.6268 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3519 -171.0633 -161.8162 13.8537 -12.5311 3.4409

JOB |

Energies

Energy Value Units
SCF Done: -1480.96513256 Eh
Zero-point correction 0.517584 Eh
Thermal correction to Energy 0.543762 Eh
Thermal correction to Enthalpy 0.544706 Eh
Thermal correction to Gibbs Free Energy 0.463719 Eh
Sum of electronic and zero-point Energies -1480.447549 Eh
Sum of electronic and thermal Energies -1480.421371 Eh
Sum of electronic and thermal Enthalpies -1480.420427 Eh
Sum of electronic and thermal Free Energies -1480.501414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8110 -1.6714 -2.1445 2.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6061 -170.6178 -161.2397 -16.2292 9.3154 0.8196

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