GENERAL INFO

Title: 000262779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O3S
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: -1551.07859820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 0.3743 -1.2444 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9561 -151.2229 -168.7415 -7.4149 3.3063 4.2674

JOB |

Energies

Energy Value Units
SCF Done: -1551.07849658 Eh
Zero-point correction 0.415496 Eh
Thermal correction to Energy 0.441054 Eh
Thermal correction to Enthalpy 0.441998 Eh
Thermal correction to Gibbs Free Energy 0.358058 Eh
Sum of electronic and zero-point Energies -1550.663000 Eh
Sum of electronic and thermal Energies -1550.637443 Eh
Sum of electronic and thermal Enthalpies -1550.636499 Eh
Sum of electronic and thermal Free Energies -1550.720439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1001 0.1762 1.2450 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0049 -153.2872 -168.8333 8.1369 5.6436 1.2470

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