GENERAL INFO

Title: 000161241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 3 O 3 P 1
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: -928.009994156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0196 -0.9136 4.3689 5.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5690 -73.4918 -86.5794 1.3649 -3.4324 3.1666

JOB |

Energies

Energy Value Units
SCF Done: -928.009937032 Eh
Zero-point correction 0.182434 Eh
Thermal correction to Energy 0.197301 Eh
Thermal correction to Enthalpy 0.198245 Eh
Thermal correction to Gibbs Free Energy 0.138272 Eh
Sum of electronic and zero-point Energies -927.827503 Eh
Sum of electronic and thermal Energies -927.812636 Eh
Sum of electronic and thermal Enthalpies -927.811692 Eh
Sum of electronic and thermal Free Energies -927.871665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1730 1.5580 -4.0669 5.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7814 -74.1415 -86.7854 -2.5043 4.0300 3.7014

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