GENERAL INFO

Title: 000081345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 4 P 2 S 5
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: -3289.22706203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8506 -1.0482 -2.0602 2.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7586 -154.9643 -172.5568 -0.3165 11.0936 2.1747

JOB |

Energies

Energy Value Units
SCF Done: -3289.22687537 Eh
Zero-point correction 0.286072 Eh
Thermal correction to Energy 0.315435 Eh
Thermal correction to Enthalpy 0.316379 Eh
Thermal correction to Gibbs Free Energy 0.217188 Eh
Sum of electronic and zero-point Energies -3288.940804 Eh
Sum of electronic and thermal Energies -3288.911441 Eh
Sum of electronic and thermal Enthalpies -3288.910496 Eh
Sum of electronic and thermal Free Energies -3289.009688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6744 1.2472 2.0141 2.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0830 -154.3579 -171.6189 -0.2852 -11.6485 1.5646

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