GENERAL INFO

Title: 000071314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 2 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: -1479.37260867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4980 4.6701 0.9191 8.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6726 -170.8837 -172.2828 37.9338 7.6574 -3.8376

JOB |

Energies

Energy Value Units
SCF Done: -1479.37254771 Eh
Zero-point correction 0.473590 Eh
Thermal correction to Energy 0.501905 Eh
Thermal correction to Enthalpy 0.502849 Eh
Thermal correction to Gibbs Free Energy 0.414105 Eh
Sum of electronic and zero-point Energies -1478.898958 Eh
Sum of electronic and thermal Energies -1478.870643 Eh
Sum of electronic and thermal Enthalpies -1478.869699 Eh
Sum of electronic and thermal Free Energies -1478.958443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6159 -3.9762 -2.3001 8.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2285 -167.5991 -173.1136 -31.5218 -18.2103 -0.9540

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