GENERAL INFO

Title: 000135762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -852.971902160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8610 -2.8831 -2.7782 4.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9574 -66.9488 -81.9356 -1.9351 -14.2129 -0.8772

JOB |

Energies

Energy Value Units
SCF Done: -852.971917755 Eh
Zero-point correction 0.180766 Eh
Thermal correction to Energy 0.194968 Eh
Thermal correction to Enthalpy 0.195912 Eh
Thermal correction to Gibbs Free Energy 0.138624 Eh
Sum of electronic and zero-point Energies -852.791152 Eh
Sum of electronic and thermal Energies -852.776950 Eh
Sum of electronic and thermal Enthalpies -852.776006 Eh
Sum of electronic and thermal Free Energies -852.833293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7370 -1.6119 -3.7584 4.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3662 -68.9620 -79.6394 4.9689 -13.0305 3.3514

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