GENERAL INFO

Title: 000005392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 6 P 2 S 3
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: -2947.94841392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -2.9802 -0.0101 2.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9219 -180.1005 -197.4026 -0.0188 20.9466 0.0344

JOB |

Energies

Energy Value Units
SCF Done: -2947.94812788 Eh
Zero-point correction 0.336493 Eh
Thermal correction to Energy 0.367507 Eh
Thermal correction to Enthalpy 0.368451 Eh
Thermal correction to Gibbs Free Energy 0.267395 Eh
Sum of electronic and zero-point Energies -2947.611635 Eh
Sum of electronic and thermal Energies -2947.580621 Eh
Sum of electronic and thermal Enthalpies -2947.579676 Eh
Sum of electronic and thermal Free Energies -2947.680733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -2.9790 -0.0053 2.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3634 -181.1144 -201.9841 0.0044 16.3960 -0.0076

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