GENERAL INFO

Title: 000216825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO3PS2
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: -1771.72380808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 -2.5621 3.6824 5.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6465 -115.1291 -120.7160 10.4657 10.1594 4.5552

JOB |

Energies

Energy Value Units
SCF Done: -1771.72381926 Eh
Zero-point correction 0.290564 Eh
Thermal correction to Energy 0.312738 Eh
Thermal correction to Enthalpy 0.313682 Eh
Thermal correction to Gibbs Free Energy 0.235574 Eh
Sum of electronic and zero-point Energies -1771.433256 Eh
Sum of electronic and thermal Energies -1771.411082 Eh
Sum of electronic and thermal Enthalpies -1771.410137 Eh
Sum of electronic and thermal Free Energies -1771.488245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4771 -0.4120 -4.9468 5.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7107 -106.3116 -122.1973 3.1186 5.9631 2.3431

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