GENERAL INFO

Title: 000217078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N2O2PS4
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: -2427.60622170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 1.0286 3.3604 3.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5005 -122.5902 -133.5685 -11.5176 11.9573 -0.3967

JOB |

Energies

Energy Value Units
SCF Done: -2427.60627381 Eh
Zero-point correction 0.174372 Eh
Thermal correction to Energy 0.194590 Eh
Thermal correction to Enthalpy 0.195535 Eh
Thermal correction to Gibbs Free Energy 0.121903 Eh
Sum of electronic and zero-point Energies -2427.431902 Eh
Sum of electronic and thermal Energies -2427.411683 Eh
Sum of electronic and thermal Enthalpies -2427.410739 Eh
Sum of electronic and thermal Free Energies -2427.484371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2277 1.1275 3.3656 3.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8511 -125.0364 -129.0818 -9.9344 13.0231 0.4969

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