GENERAL INFO

Title: 000190320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 3 O 2 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: -854.120105132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7633 0.3345 -3.9710 6.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5334 -66.6142 -74.9161 -2.1398 2.2465 7.5124

JOB |

Energies

Energy Value Units
SCF Done: -854.120116963 Eh
Zero-point correction 0.202312 Eh
Thermal correction to Energy 0.217241 Eh
Thermal correction to Enthalpy 0.218185 Eh
Thermal correction to Gibbs Free Energy 0.160972 Eh
Sum of electronic and zero-point Energies -853.917805 Eh
Sum of electronic and thermal Energies -853.902876 Eh
Sum of electronic and thermal Enthalpies -853.901932 Eh
Sum of electronic and thermal Free Energies -853.959145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6145 0.3616 -5.0376 6.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4862 -64.8533 -80.8003 -4.3213 1.8416 5.4557

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