GENERAL INFO

Title: 000143437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -855.047349309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4087 -0.0022 0.7779 5.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2556 -79.9396 -79.6991 0.1492 8.5619 0.0376

JOB |

Energies

Energy Value Units
SCF Done: -855.047469834 Eh
Zero-point correction 0.217275 Eh
Thermal correction to Energy 0.227886 Eh
Thermal correction to Enthalpy 0.228830 Eh
Thermal correction to Gibbs Free Energy 0.181924 Eh
Sum of electronic and zero-point Energies -854.830195 Eh
Sum of electronic and thermal Energies -854.819584 Eh
Sum of electronic and thermal Enthalpies -854.818640 Eh
Sum of electronic and thermal Free Energies -854.865546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4537 0.0081 0.3367 5.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8882 -79.9397 -78.3884 0.0697 -6.7838 -0.0390

Report data Creative Commons License
This HTML file Creative Commons License