GENERAL INFO

Title: 000180610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 8 P 2 S 2
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: -2551.64212556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5654 -0.7393 -2.4229 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0728 -183.1573 -161.5796 -14.7673 1.5727 5.7020

JOB |

Energies

Energy Value Units
SCF Done: -2551.64188503 Eh
Zero-point correction 0.385734 Eh
Thermal correction to Energy 0.418557 Eh
Thermal correction to Enthalpy 0.419501 Eh
Thermal correction to Gibbs Free Energy 0.315716 Eh
Sum of electronic and zero-point Energies -2551.256151 Eh
Sum of electronic and thermal Energies -2551.223328 Eh
Sum of electronic and thermal Enthalpies -2551.222384 Eh
Sum of electronic and thermal Free Energies -2551.326169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2232 1.5963 3.7845 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5739 -175.0047 -162.5288 16.4013 -4.7009 10.6091

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