GENERAL INFO

Title: 000217628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13N2O4PS
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: -1347.12566152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4953 3.3851 0.6813 6.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4746 -93.0849 -86.2310 10.4978 -14.9259 2.8647

JOB |

Energies

Energy Value Units
SCF Done: -1347.12568627 Eh
Zero-point correction 0.195286 Eh
Thermal correction to Energy 0.212494 Eh
Thermal correction to Enthalpy 0.213438 Eh
Thermal correction to Gibbs Free Energy 0.147797 Eh
Sum of electronic and zero-point Energies -1346.930400 Eh
Sum of electronic and thermal Energies -1346.913192 Eh
Sum of electronic and thermal Enthalpies -1346.912248 Eh
Sum of electronic and thermal Free Energies -1346.977890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2632 -3.9512 -2.8876 6.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8446 -86.7815 -100.3226 -5.1506 12.1647 -6.8255

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