GENERAL INFO

Title: 000066283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 16 N 3 O 1 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: -780.162262740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 -0.2724 -4.2095 4.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9960 -64.1522 -79.4240 0.1696 3.0411 1.0037

JOB |

Energies

Energy Value Units
SCF Done: -780.162201859 Eh
Zero-point correction 0.221144 Eh
Thermal correction to Energy 0.235708 Eh
Thermal correction to Enthalpy 0.236653 Eh
Thermal correction to Gibbs Free Energy 0.180423 Eh
Sum of electronic and zero-point Energies -779.941058 Eh
Sum of electronic and thermal Energies -779.926493 Eh
Sum of electronic and thermal Enthalpies -779.925549 Eh
Sum of electronic and thermal Free Energies -779.981779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 1.0074 4.1374 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3864 -64.4418 -78.6464 -0.2210 1.1042 -1.8073

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