GENERAL INFO

Title: 000298834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N2OP
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: -722.406592932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3527 -0.1903 0.5999 0.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1907 -57.8783 -61.1930 0.3014 1.0529 -1.4818

JOB |

Energies

Energy Value Units
SCF Done: -722.406627081 Eh
Zero-point correction 0.159071 Eh
Thermal correction to Energy 0.170423 Eh
Thermal correction to Enthalpy 0.171367 Eh
Thermal correction to Gibbs Free Energy 0.121181 Eh
Sum of electronic and zero-point Energies -722.247556 Eh
Sum of electronic and thermal Energies -722.236204 Eh
Sum of electronic and thermal Enthalpies -722.235260 Eh
Sum of electronic and thermal Free Energies -722.285446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1713 -0.3355 0.6158 0.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8982 -57.5666 -61.3325 -0.0689 0.7599 -0.9361

Report data Creative Commons License
This HTML file Creative Commons License