GENERAL INFO

Title: 000109128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1401.09681727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2854 -1.2615 0.2557 6.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4620 -146.3035 -157.9887 12.3674 -3.6807 4.2985

JOB |

Energies

Energy Value Units
SCF Done: -1401.09679835 Eh
Zero-point correction 0.432535 Eh
Thermal correction to Energy 0.459257 Eh
Thermal correction to Enthalpy 0.460201 Eh
Thermal correction to Gibbs Free Energy 0.373647 Eh
Sum of electronic and zero-point Energies -1400.664264 Eh
Sum of electronic and thermal Energies -1400.637542 Eh
Sum of electronic and thermal Enthalpies -1400.636598 Eh
Sum of electronic and thermal Free Energies -1400.723151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2805 -1.2497 -0.3957 6.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7316 -146.6880 -157.6739 -11.9482 -3.8378 -5.5314

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