GENERAL INFO

Title: 000053121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 O 4 P 1 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: -1909.32295192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8627 1.5620 -0.5275 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6534 -136.9986 -146.8687 -1.9827 3.6475 -0.5792

JOB |

Energies

Energy Value Units
SCF Done: -1909.32280638 Eh
Zero-point correction 0.358498 Eh
Thermal correction to Energy 0.383381 Eh
Thermal correction to Enthalpy 0.384325 Eh
Thermal correction to Gibbs Free Energy 0.301322 Eh
Sum of electronic and zero-point Energies -1908.964309 Eh
Sum of electronic and thermal Energies -1908.939425 Eh
Sum of electronic and thermal Enthalpies -1908.938481 Eh
Sum of electronic and thermal Free Energies -1909.021484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6626 1.5219 -0.8433 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5679 -136.7326 -146.9065 -5.5668 -0.1976 -2.5571

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