GENERAL INFO

Title: 000262778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O2S
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: -1475.94156905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4839 1.4824 0.3488 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1224 -153.8895 -163.6067 5.2362 -2.5762 1.3919

JOB |

Energies

Energy Value Units
SCF Done: -1475.94152198 Eh
Zero-point correction 0.410665 Eh
Thermal correction to Energy 0.436446 Eh
Thermal correction to Enthalpy 0.437390 Eh
Thermal correction to Gibbs Free Energy 0.350484 Eh
Sum of electronic and zero-point Energies -1475.530857 Eh
Sum of electronic and thermal Energies -1475.505076 Eh
Sum of electronic and thermal Enthalpies -1475.504132 Eh
Sum of electronic and thermal Free Energies -1475.591038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8343 -0.9155 1.0096 1.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4441 -159.9545 -159.0720 3.7875 0.4043 -4.4528

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