GENERAL INFO

Title: 000083414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 1 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: -2665.84572629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0156 1.9630 0.6037 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3020 -129.8038 -138.0639 0.8116 -2.1754 2.6082

JOB |

Energies

Energy Value Units
SCF Done: -2665.84572082 Eh
Zero-point correction 0.273786 Eh
Thermal correction to Energy 0.297768 Eh
Thermal correction to Enthalpy 0.298713 Eh
Thermal correction to Gibbs Free Energy 0.216444 Eh
Sum of electronic and zero-point Energies -2665.571935 Eh
Sum of electronic and thermal Energies -2665.547953 Eh
Sum of electronic and thermal Enthalpies -2665.547008 Eh
Sum of electronic and thermal Free Energies -2665.629277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -2.0537 -0.0346 2.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0973 -130.9720 -139.0216 -0.1702 1.9980 -0.0232

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