GENERAL INFO

Title: 000248513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O6S
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: -1703.82594766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 2.3527 0.7727 3.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3422 -204.9723 -180.5731 -30.7371 0.7483 -5.6666

JOB |

Energies

Energy Value Units
SCF Done: -1703.82598800 Eh
Zero-point correction 0.479468 Eh
Thermal correction to Energy 0.511202 Eh
Thermal correction to Enthalpy 0.512146 Eh
Thermal correction to Gibbs Free Energy 0.413524 Eh
Sum of electronic and zero-point Energies -1703.346520 Eh
Sum of electronic and thermal Energies -1703.314786 Eh
Sum of electronic and thermal Enthalpies -1703.313842 Eh
Sum of electronic and thermal Free Energies -1703.412464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8169 2.3369 -0.5253 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5052 -203.9527 -180.1563 30.6846 1.8888 2.9581

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