GENERAL INFO

Title: 000176009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105549
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: -1479.38018809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2237 0.1668 4.8193 7.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7114 -163.6419 -175.8690 -1.9400 -36.2750 -0.5769

JOB |

Energies

Energy Value Units
SCF Done: -1479.38019948 Eh
Zero-point correction 0.472429 Eh
Thermal correction to Energy 0.501365 Eh
Thermal correction to Enthalpy 0.502309 Eh
Thermal correction to Gibbs Free Energy 0.410522 Eh
Sum of electronic and zero-point Energies -1478.907771 Eh
Sum of electronic and thermal Energies -1478.878834 Eh
Sum of electronic and thermal Enthalpies -1478.877890 Eh
Sum of electronic and thermal Free Energies -1478.969677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1828 -0.6931 4.8238 7.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6481 -163.6353 -177.0565 4.5313 -35.1855 1.0429

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