GENERAL INFO

Title: 000081971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -3446.25252007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 -0.0774 3.4175 3.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2946 -171.4502 -205.7169 9.8509 -0.6663 -0.9071

JOB |

Energies

Energy Value Units
SCF Done: -3446.25259760 Eh
Zero-point correction 0.395277 Eh
Thermal correction to Energy 0.431094 Eh
Thermal correction to Enthalpy 0.432038 Eh
Thermal correction to Gibbs Free Energy 0.319029 Eh
Sum of electronic and zero-point Energies -3445.857321 Eh
Sum of electronic and thermal Energies -3445.821504 Eh
Sum of electronic and thermal Enthalpies -3445.820559 Eh
Sum of electronic and thermal Free Energies -3445.933569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0768 0.2399 -3.4084 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8327 -173.8838 -204.4819 -8.5773 0.4901 0.3532

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