GENERAL INFO

Title: 000230356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2S
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: -1324.92175693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4991 0.6635 0.4826 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1165 -144.9359 -137.8166 8.6876 -0.5352 0.8445

JOB |

Energies

Energy Value Units
SCF Done: -1324.92171290 Eh
Zero-point correction 0.407480 Eh
Thermal correction to Energy 0.432906 Eh
Thermal correction to Enthalpy 0.433850 Eh
Thermal correction to Gibbs Free Energy 0.346126 Eh
Sum of electronic and zero-point Energies -1324.514232 Eh
Sum of electronic and thermal Energies -1324.488807 Eh
Sum of electronic and thermal Enthalpies -1324.487863 Eh
Sum of electronic and thermal Free Energies -1324.575587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4920 -0.8065 -0.2363 2.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2527 -143.4168 -139.2883 -7.7983 3.7667 2.9477

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