GENERAL INFO

Title: 000076886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 6 P 2 S 4
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: -3345.93910141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1042 5.5224 0.2342 5.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9067 -203.9983 -207.5619 0.6725 -26.6732 0.5848

JOB |

Energies

Energy Value Units
SCF Done: -3345.93870600 Eh
Zero-point correction 0.338092 Eh
Thermal correction to Energy 0.372570 Eh
Thermal correction to Enthalpy 0.373514 Eh
Thermal correction to Gibbs Free Energy 0.264181 Eh
Sum of electronic and zero-point Energies -3345.600614 Eh
Sum of electronic and thermal Energies -3345.566136 Eh
Sum of electronic and thermal Enthalpies -3345.565192 Eh
Sum of electronic and thermal Free Energies -3345.674525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7023 -5.4812 -0.0403 5.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3073 -203.8856 -211.3875 1.8428 24.9196 3.1083

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