GENERAL INFO

Title: 000006531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -3197.30690034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 0.0070 4.7479 4.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4650 -191.4180 -171.7887 -2.6457 0.0525 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -3197.30650691 Eh
Zero-point correction 0.384069 Eh
Thermal correction to Energy 0.417603 Eh
Thermal correction to Enthalpy 0.418548 Eh
Thermal correction to Gibbs Free Energy 0.312050 Eh
Sum of electronic and zero-point Energies -3196.922438 Eh
Sum of electronic and thermal Energies -3196.888903 Eh
Sum of electronic and thermal Enthalpies -3196.887959 Eh
Sum of electronic and thermal Free Energies -3196.994457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 4.7485 0.0019 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0727 -170.0219 -190.8215 -0.0179 -0.2759 0.0020

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