GENERAL INFO

Title: 000217076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N2O4PS3
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: -2336.89916290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6842 -0.7807 -4.7875 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3990 -151.8853 -156.5211 -11.6391 2.5379 2.8910

JOB |

Energies

Energy Value Units
SCF Done: -2336.89909498 Eh
Zero-point correction 0.292874 Eh
Thermal correction to Energy 0.318057 Eh
Thermal correction to Enthalpy 0.319001 Eh
Thermal correction to Gibbs Free Energy 0.232834 Eh
Sum of electronic and zero-point Energies -2336.606221 Eh
Sum of electronic and thermal Energies -2336.581038 Eh
Sum of electronic and thermal Enthalpies -2336.580094 Eh
Sum of electronic and thermal Free Energies -2336.666261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3308 1.4350 -4.7472 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0056 -148.5049 -155.3486 -16.2068 -1.0144 -2.3569

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