GENERAL INFO

Title: 000248293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30O4S
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: -1667.72661651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8223 5.6326 0.9051 5.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6447 -175.6227 -188.1053 25.0875 12.7590 -7.8264

JOB |

Energies

Energy Value Units
SCF Done: -1667.72661498 Eh
Zero-point correction 0.492848 Eh
Thermal correction to Energy 0.520641 Eh
Thermal correction to Enthalpy 0.521585 Eh
Thermal correction to Gibbs Free Energy 0.433423 Eh
Sum of electronic and zero-point Energies -1667.233767 Eh
Sum of electronic and thermal Energies -1667.205974 Eh
Sum of electronic and thermal Enthalpies -1667.205030 Eh
Sum of electronic and thermal Free Energies -1667.293192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7284 5.6305 -1.0829 5.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1656 -173.4102 -188.5766 -23.6820 13.4634 7.0470

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