GENERAL INFO

Title: 000076179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -2891.24197610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5832 -3.2522 3.3897 4.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1841 -151.7372 -159.0009 -2.2831 13.3423 -1.8979

JOB |

Energies

Energy Value Units
SCF Done: -2891.24187444 Eh
Zero-point correction 0.285242 Eh
Thermal correction to Energy 0.312463 Eh
Thermal correction to Enthalpy 0.313407 Eh
Thermal correction to Gibbs Free Energy 0.221702 Eh
Sum of electronic and zero-point Energies -2890.956632 Eh
Sum of electronic and thermal Energies -2890.929411 Eh
Sum of electronic and thermal Enthalpies -2890.928467 Eh
Sum of electronic and thermal Free Energies -2891.020172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6189 4.5803 0.9903 4.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7118 -150.4937 -155.1487 -8.1749 -11.9271 -0.3433

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