GENERAL INFO

Title: 000080038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 4 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: -2734.20768018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2704 0.0464 0.2800 2.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6418 -118.0065 -132.1582 -5.4658 -4.1291 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -2734.20755800 Eh
Zero-point correction 0.173160 Eh
Thermal correction to Energy 0.196060 Eh
Thermal correction to Enthalpy 0.197004 Eh
Thermal correction to Gibbs Free Energy 0.114999 Eh
Sum of electronic and zero-point Energies -2734.034398 Eh
Sum of electronic and thermal Energies -2734.011498 Eh
Sum of electronic and thermal Enthalpies -2734.010554 Eh
Sum of electronic and thermal Free Energies -2734.092559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2772 -0.2055 -0.0192 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3432 -118.6753 -130.9721 -5.5613 5.1059 0.8655

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