GENERAL INFO

Title: 000162889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 6 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: -2055.85122838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8421 1.5203 1.0466 2.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0790 -147.3888 -148.9335 -16.8563 13.2499 -6.9484

JOB |

Energies

Energy Value Units
SCF Done: -2055.85103236 Eh
Zero-point correction 0.297262 Eh
Thermal correction to Energy 0.323371 Eh
Thermal correction to Enthalpy 0.324315 Eh
Thermal correction to Gibbs Free Energy 0.233697 Eh
Sum of electronic and zero-point Energies -2055.553770 Eh
Sum of electronic and thermal Energies -2055.527661 Eh
Sum of electronic and thermal Enthalpies -2055.526717 Eh
Sum of electronic and thermal Free Energies -2055.617336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7872 -0.8673 1.6877 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0469 -142.4077 -154.4241 -19.9795 -3.7144 2.7509

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