GENERAL INFO

Title: 000178628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 3 P 1 S 3
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: -2233.21114723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0640 4.3763 -4.4653 6.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4224 -138.2126 -165.4207 -12.2009 1.0611 5.0620

JOB |

Energies

Energy Value Units
SCF Done: -2233.21113572 Eh
Zero-point correction 0.376681 Eh
Thermal correction to Energy 0.405738 Eh
Thermal correction to Enthalpy 0.406683 Eh
Thermal correction to Gibbs Free Energy 0.309793 Eh
Sum of electronic and zero-point Energies -2232.834454 Eh
Sum of electronic and thermal Energies -2232.805397 Eh
Sum of electronic and thermal Enthalpies -2232.804453 Eh
Sum of electronic and thermal Free Energies -2232.901343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6873 3.0325 -4.8780 6.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0606 -152.5471 -164.0079 -2.4545 -2.7775 2.6623

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