GENERAL INFO

Title: 000225750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4S
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: -1514.44373769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9546 2.9679 0.4031 6.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4959 -160.1519 -169.5629 3.3653 18.6128 1.2967

JOB |

Energies

Energy Value Units
SCF Done: -1514.44365668 Eh
Zero-point correction 0.445849 Eh
Thermal correction to Energy 0.471210 Eh
Thermal correction to Enthalpy 0.472154 Eh
Thermal correction to Gibbs Free Energy 0.391741 Eh
Sum of electronic and zero-point Energies -1513.997807 Eh
Sum of electronic and thermal Energies -1513.972447 Eh
Sum of electronic and thermal Enthalpies -1513.971503 Eh
Sum of electronic and thermal Free Energies -1514.051915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8556 3.1524 0.4474 6.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2962 -159.9930 -171.9802 7.0112 19.6579 -0.3463

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