GENERAL INFO

Title: 000059267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1255.65630427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0648 -2.7881 -2.5105 3.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8708 -147.5600 -144.8520 -12.3890 -8.7266 -3.7831

JOB |

Energies

Energy Value Units
SCF Done: -1255.65627471 Eh
Zero-point correction 0.509810 Eh
Thermal correction to Energy 0.540136 Eh
Thermal correction to Enthalpy 0.541081 Eh
Thermal correction to Gibbs Free Energy 0.439889 Eh
Sum of electronic and zero-point Energies -1255.146465 Eh
Sum of electronic and thermal Energies -1255.116138 Eh
Sum of electronic and thermal Enthalpies -1255.115194 Eh
Sum of electronic and thermal Free Energies -1255.216385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 2.8622 2.4260 3.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6823 -147.5445 -144.4659 12.9843 8.6865 -3.4759

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