GENERAL INFO

Title: 000217069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N2O3PS3
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: -2104.75552953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8974 -0.3173 2.5917 2.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7101 -115.8128 -126.2684 1.3286 13.3892 -5.8595

JOB |

Energies

Energy Value Units
SCF Done: -2104.75545497 Eh
Zero-point correction 0.177509 Eh
Thermal correction to Energy 0.197213 Eh
Thermal correction to Enthalpy 0.198157 Eh
Thermal correction to Gibbs Free Energy 0.125259 Eh
Sum of electronic and zero-point Energies -2104.577946 Eh
Sum of electronic and thermal Energies -2104.558242 Eh
Sum of electronic and thermal Enthalpies -2104.557298 Eh
Sum of electronic and thermal Free Energies -2104.630196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 0.0287 2.5558 2.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0163 -117.4111 -120.9914 4.5051 13.9578 -5.8788

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